+Figure 1.3: Relationships between the CHEMKIN Pre-processors and an +Application
+ + + + + +Like Gas-phase Kinetics, the Surface Kinetics package is composed of two +software components: + + * Surface Kinetics Pre-processor + + * Surface Kinetics Subroutine Library + +As with the Gas-phase Kinetics subroutine library, your own routines or +application programs can call Surface Kinetics subroutines that define the +terms in the equations relating to equation of state, chemical production +rates, and thermodynamics, and then combine the results to define the problem. +The Surface Kinetics subroutines provide information specifically for surface +chemistry on a particular surface material. + +The Surface Kinetics Pre-processor first reads the symbolic description of the +surface reaction mechanism and then extracts from a Thermodynamic Database the +appropriate thermodynamic information for the species involved in the surface +reaction mechanism. Gas-phase Kinetics and Surface Kinetics can share a common +database for this purpose. The output of the Surface Kinetics Pre-processor is +the Surface Kinetics Linking File, which contains all the pertinent +information on the elements, species, and reactions in the surface reaction +mechanism. Information on gas-phase species is brought in from the Gas-phase +Kinetics Linking File, and thus is duplicated in the two linking files for +efficiency in subsequent data processing. + +The Surface Kinetics Linking File is read by an initialization routine in the +Surface Kinetics Subroutine Library (`SKINIT`) that is called from the Ansys +Chemkin application program. The purpose of the initialization is to populate +three data arrays (one integer, one floating point, and one character data +type), which must be allocated by your program, that are then passed into and +used internally by the other subroutines in the Surface Kinetics Subroutine +Library. + +The Surface Kinetics Subroutine Library has approximately seventy (70) +subroutines that return information on elements, species, reactions, +thermodynamic properties, and chemical production rates. Generally, the input +to these routines will be the state of the gas and the surface--pressure, +temperature, and species composition. The species composition is specified in +terms of gas-phase mole fractions, surface site fractions, and bulk-phase +activities; surface site densities are also input to complete the +specification of the state of the surface. + +[ « 1.4.2. Example for a Multi-Temperature Plasma](pgfId-1017885.md) + + [1.5.1. Example of Using the Surface Kinetics Pre-processor » +](pgfId-1020396.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1017885.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1017885.md new file mode 100644 index 0000000000..e51e378947 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1017885.md @@ -0,0 +1,179 @@ +# Example for a Multi-Temperature Plasma + +The application of Gas-phase Kinetics to non-equilibrium plasma systems +requires that the kinetics coefficients can be specified independently of the +problem or application. For example, some assumption must be made a priori +about the electron-energy distribution function (`EEDF`) when specifying +electron-impact kinetics. In reality the `EEDF` will depend on the reactor +conditions, such as the local electric field magnitude or the degree of +dissociation of a molecular gas. These conditions are problem-dependent, such +that including these effects requires coupling between the kinetics-rate +determination and the `EEDF` determination. While we foresee a need in future +Gas-phase Kinetics development for treatment of fundamental reaction cross- +section data, there are many systems where application of problem-independent +kinetics in plasma modeling is reasonable. Such applications include plasma +conditions where the `EEDF` is nearly Maxwellian, such as near-thermal +atmospheric-pressure plasma jets, or very low-pressure, high-electron-density +systems for microelectronics processing. + +The input file to the Gas-phase Kinetics Pre-processor for a chlorine-plasma +excitation process is shown in [Example 1.3: Sample Plasma Reaction Mechanism +as Read by the Gas-phase Kinetics Pre-processor](pgfId-1017885.md#i94426 +"Example 1.3: Sample Plasma Reaction Mechanism as Read by the Gas-phase +Kinetics Pre-processor") . As with the previous hydrogen-oxidation example, +the file first specifies the elements and species that appear in the mechanism +and then describes the reaction mechanism. Here, electrons must be specified +both as an element and as a species. The elemental composition of a +unipositive ion is that of the corresponding neutral minus one electron. This +information is given in the species thermodynamic data and will be described +further in the next section. As in the thermal system, three Arrhenius +coefficients are used by default to describe reaction rates for electron- +impact kinetics. The auxiliary keyword '`TDEP` ' on a line following the +reaction statement indicates that the reaction rate is a function of the +temperature of the species specified in the slashes following the `TDEP` +keyword. + +As shown in [Example 1.3: Sample Plasma Reaction Mechanism as Read by the Gas- +phase Kinetics Pre-processor](pgfId-1017885.md#i94426 "Example 1.3: Sample +Plasma Reaction Mechanism as Read by the Gas-phase Kinetics Pre-processor") , +most of the plasma reactions require some auxiliary information beyond the +Arrhenius coefficients to distinguish the reaction description from the +default thermal reactions. `TDEP` is one example of an auxiliary keyword that +specifies the temperature dependence of the reaction. `EXCI` is used typically +to indicate an excitation reaction. Such "reactions" are often included to +allow calculation of inelastic energy loss rates for electrons, without +requiring the user to include all excited states as new species in the +reaction mechanism. The auxiliary information following the keyword `EXCI` +represents the energy-loss per collision in electron volts. The keyword `DUP` +is included to allow multiple occurrences of reaction statements that have +different rate coefficients or different auxiliary information, but otherwise +appear identical. This is frequently necessary in the specification of +multiple excitation reactions from the same ground-state species. The use of +auxiliary keywords is described in greater detail in the [Chemkin Input +Manual](../chemkin_in/chemkin_in.md "Chemkin Input Manual") Input Manual. + +Another important aspect of the plasma reactions shown in [Example 1.3: Sample +Plasma Reaction Mechanism as Read by the Gas-phase Kinetics Pre- +processor](pgfId-1017885.md#i94426 "Example 1.3: Sample Plasma Reaction +Mechanism as Read by the Gas-phase Kinetics Pre-processor") is that they are +all specified as irreversible reactions. This is in contrast to thermal +reactions, which are usually reversible and reverse rates can be calculated +directly from species thermodynamic properties. In the case of electron +kinetics, the interactions between electrons and neutral species can be +intrinsically irreversible. While detailed balancing may be appropriate for +near-thermal plasmas, the use of Ansys Chemkin thermodynamics is not +appropriate for determining reverse rates. In such cases, the user should +explicitly supply reverse kinetic parameters, or specify a reverse path as an +additional irreversible reaction. + +Example 1.3: Sample Plasma Reaction Mechanism as Read by the Gas-phase +Kinetics Pre-processor + + + + ELEMENTS E CL END + SPECIES E CL+ CL2+ CL- CL* CL CL2 END + REACTIONS KELVIN MOLECULES + ! reaction rates from Maxwellian EEDF + E + CL2 => E + CL2 2.5141E-02 -1.4443E+00 1.6650E+04 + TDEP/E/ !vibrational excitation + EXCI/ 0.07/ + DUP + E + CL2 => CL- + CL 5.8901E-09 -2.5619E-01 1.5834E+04 + TDEP/E/ !dissociative attachment + E + CL2 => 2CL + E 1.5356E-06 -3.4642E-01 7.0850E+04 + TDEP/E/ !dissociation + E + CL2 => E + CL2 6.3477E-06 -5.3987E-01 1.3920E+05 + TDEP/E/ !electronic excitation + EXCI/ 9.25/ + DUP + E + CL2 => CL2+ + 2E 1.1227E-04 -6.0067E-01 1.8070E+05 + TDEP/E/ !ionization + E + CL- => CL + 2E 3.1197E-06 -2.8757E-01 7.2058E+04 + TDEP/E/ !detachment + E + CL => E + CL* 1.2363E-05 -6.1356E-01 1.3297E+05 + TDEP/E/ !4s excitation + E + CL => E + CL 1.2363E-05 -6.1356E-01 1.3297E+05 + TDEP/E/ !4s excitation energy loss + EXCI/ 9.55/ + DUP + E + CL => E + CL 9.4444E-05 -7.3093E-01 1.5413E+05 + TDEP/E/ !3d excitation + EXCI/11.65/ + DUP + E + CL => CL+ + 2E 2.3736E-04 -7.0894E-01 1.8374E+05 + TDEP/E/ !ionization + E + CL* => CL+ + 2E 2.6471E-05 -4.3906E-01 6.3670E+04 + TDEP/E/ !Cl* ionization + CL- + CL2+ => CL + CL2 5.00E-08 0.0 0 + CL- + CL+ => 2CL 5.00E-08 0.0 0 + END + + + +Consider a simple form of the electron conservation equation for a closed +system: + +| (1-2) +---|--- + +where  is the electron +molar concentration and + the electron molar +production rate. The representation of this equation begins with Gas-phase +Kinetics subroutine calls: + +Example 1.4: Gas-phase Kinetics Subroutine + + + + CALL CKINIT(LENIWK, LENRWK, LENCWK, LINKCK, LOUT, ICKWRK, RCKWRK, CCKWRK, IFLAG) + CALL CKINDX(ICKWRK, RCKWRK, MM, KK, II, NFIT) + CALL PKINDX(ICKWRK, KEL, KKION) + CALL CKKTFL(ICKWRK, KTFL) + CALL CKWC(T, C, ICKWRK, RCKWRK, WDOT) + + + +As in the hydrogen-oxidation example, the first call is to the initialization +subroutine `CKINIT`. `CKINDX` provides general chemistry indices, while +`PKINDX` provides plasma-specific index information. In this case, we call +`PKINDX` to get `KEL`, the location in the species array of the electron. In +other words, there is no requirement for the species '`E` ' to be in any +particular order in the mechanism species list. `KKION` is the number of +positive and negative ions in the chemistry mechanism. The call to `CKKTFL` +initializes the species temperature flag array in the Gas-phase Kinetics +workspace. Without this call, it is assumed that all species share a common +temperature, which is always the first entry in the temperature array passed +to Gas-phase Kinetics in all subsequent calls. `KTFL` is a user-defined vector +that defines the locations in the temperature array that correspond to each +species temperature. This allows the application to define a different number +of temperatures in the system than the total number of species. For example, +in a two-temperature plasma, where `T(1)` is the gas temperature and `T(2)` is +the electron temperature, the user sets `KTFL(KEL) = 2`, and all other entries +are set to '`1` '. Finally, in the call to `CKWC`, `T` is the temperature +array, and `C` is the vector of species molar concentrations. The output +variable, `WDOT`, is the + vector, where + is the `KEL`th entry. + +* * * + +Note: This API does not support user-written programs or subroutines. +Developing user programs should therefore be considered only by advanced users +with appropriate programming skills. + +* * * + +[ « 1.4.1. Example: Hydrogen Oxidation](marker-1017775.md) + + [1.5. Structure and Use of the Surface Kinetics Utilities » +](pgfId-1017373.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1020396.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1020396.md new file mode 100644 index 0000000000..34c312c9b7 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1020396.md @@ -0,0 +1,178 @@ +# Example of Using the Surface Kinetics Pre-processor + +We illustrate the use of Surface Kinetics by a simple example involving +deposition of silicon. The surface reaction mechanism is shown in [Example +1.5: Sample Reaction Mechanism as Read by the Surface Kinetics Pre- +processor](pgfId-1020396.md#i40383 "Example 1.5: Sample Reaction Mechanism +as Read by the Surface Kinetics Pre-processor") as it appears for the input +file to the Surface Kinetics Pre-processor. The first two lines identify a +site type called `SILICON` that has a site density of 1.66 × 10-9 mole/cm2. +Only one species, SI(S), exists on this site type. The bulk material is +identified as SI(B), and it has a mass bulk density of 2.33 g/cm3. This is a +very simple example that has only one site type occupied by only one species +and only one pure bulk material. In general, however, an input file could +specify many different site types, each of which could be occupied by a +variety of species. Furthermore, there could be several bulk-phase mixtures +that could each be composed of several species. Examples of all these +possibilities appear in the [Chemkin Input +Manual](../chemkin_in/chemkin_in.md "Chemkin Input Manual") Input Manual. + +The reaction mechanism itself is listed next. The symbol `=>` in each reaction +expression indicates that all of the reactions are irreversible. The three +numbers following each reaction expression are its Arrhenius rate parameters ( +pre-exponential factor, temperature exponent, and activation energy). + +Example 1.5: Sample Reaction Mechanism as Read by the Surface Kinetics Pre- +processor + + + + SITE/SILICON/ SDEN/1.66E-09/ + SI(S) + BULK SI(B) /2.33/ + + REACTIONS + + SIH4 + SI(S) =>SI(S) + SI(B) + 2H2 1.05E17 0.5 40000 + SI2H6 +2SI(S) =>2SI(S) + 2SI(B) + 3H2 4.55E26 0.5 40000 + SIH2 + SI(S) =>SI(S) + SI(B) + H2 3.9933E11 0.5 0 + SI2H2 +2SI(S) => 2SI(S) + 2SI(B) + H2 1.7299E20 0.5 0 + 2SI2H3 +4SI(S) => 4SI(S) + 4SI(B) + 3H2 6.2219E37 0.5 0 + H2SISIH2 +2SI(S) => 2SI(S) + 2SI(B) + 2H2 1.7007E20 0.5 0 + 2SI2H5 +4SI(S)=> 4SI(S) + 4SI(B) + 5H2 6.1186E37 0.5 0 + 2SIH3 +2SI(S) => 2SI(S) + 2SI(B) + 3H2 2.3659E20 0.5 0 + 2SIH +2SI(S) => 2SI(S) + 2SI(B) + H2 2.4465E20 0.5 0 + SI + SI(S) => SI(S) + SI(B) 4.1341E11 0.5 0 + H3SISIH +2SI(S) => 2SI(S) + 2SI(B) + 2H2 1.7007E20 0.5 0 + SI2 +2SI(S) => 2SI(S) + 2SI(B) 1.7607E20 0.5 0 + SI3 +3SI(S) => 3SI(S) + 3SI(B) 8.6586E28 0.5 0 + END + + + +All of the reactions in this mechanism have the same form: a gas-phase species +reacting on a silicon site. The reaction of silane at the surface is +illustrated in [Figure 1.4: Illustration of Gas-Phase Silane +Reaction](pgfId-1020396.md#i30411 "Figure 1.4: Illustration of Gas-Phase +Silane Reaction") . Each silicon-containing gas-phase species can react on an +atomic surface site, SI(S), to deposit a silicon atom as SI(B) and release +hydrogen back into the gas phase. We have included SI(S) as both a reactant +and a product to indicate that a "site" must be available at which the gas- +phase species can react. In the example, however, the surface silicon SI(S) is +distinguished from the bulk deposit SI(B) by virtue of its position as the +top-most atom at the surface. Therefore, each time a SI(S) is consumed by a +reaction the bulk layer becomes one atom thicker and the silicon atom that +just left the gas now forms the top-most surface layer, that is, SI(S). For +this mechanism, the SI(S) could have been just as well left out of the +mechanism entirely. However, if other gas-phase species had been present (say +phosphine carrying phosphorus as a dopant), these species could compete for +the available silicon sites on the surface. Thus, by writing the reactions as +we have, we have left open the possibility for other species to occupy surface +sites and thus inhibit the deposition of silicon. + +Figure 1.4: Illustration of Gas-Phase Silane Reaction + + + + + +As an example of the full use of Surface Kinetics, assume that the program we +are writing needs to evaluate a boundary condition concerning the energy +balance at a surface of an isothermal particle. + +The energy balance would take the following form (with the surface normal + pointing into the +particle): + +|(1-3)
+---|--- + +The dependent variables in this expression are the temperature +, gas-phase mass +fractions  and +convective velocity . +The surface site fractions and the bulk-species activities are also dependent +variables, but do not appear explicitly in the expression. The first term in +this equation describes thermal conduction to the surface from the gas phase. +The thermal conductivity + would be evaluated by +a call to the Transport Subroutine Library, and the temperature gradient could +be evaluated by finite differences. The second term concerns the diffusive and +convective flux of energy by gas-phase species at the surface. The mass +density  and the gas- +phase enthalpies  +would be evaluated by calls to the Gas-phase Kinetics Subroutine Library. The +gas-phase species diffusion velocities + would be evaluated in +terms of diffusion coefficients that are obtained from the Transport Package +and finite difference approximations to the species gradients. The first term +on the right-hand side concerns the thermal radiation to or from the surface. + +We now concentrate on the final term, which concerns the energy generated or +consumed from surface reaction. The summation is over all surface and bulk +species, and the factors in the summation are the production rate of surface +and bulk species by surface reaction, +, the species +molecular weights, , +and the enthalpies of the surface and bulk species, +. The FORTRAN +representation of this term begins with Surface Kinetics Subroutine Library +subroutine calls (the output variables are underlined to help distinguish +them): + +Example 1.6: Example calls to the Surface Kinetics Subroutine Library + + + + CALL SKINIT(LSIWK, LSRWK, LSCWK, LINKSK, LOUT, ISKWRK, RSKWRK, CSKWRK, IFLAG) + CALL SKWT(ISKWRK, RSKWRK, WT) + CALL SKHMS(T, ISKWRK, RSKWRK, HMS) + CALL SKRAT(P, T, ACT, SDEN, ISKWRK, RSKWRK, SDOT, SITDOT) + + + +The complete details for these calls are explained in later chapters of this +manual; the objective here is to illustrate the relative simplicity of writing +an Ansys Chemkin program. Briefly, the first call is to the initialization +subroutine `SKINIT`, which reads the Surface Kinetics Linking File created by +the Surface Kinetics Pre-processor and populates the three work arrays. +`LSIWK`, `LSRWK`, and `LSCWK` are the dimensions provided by the user for the +data arrays `ISKWRK`, `RSKWRK`, and `CSKWRK`. `LINKSK` is the logical file +number of the Surface Kinetics Linking File, `LOUT` is the logical file number +for printed diagnostic and error messages, and `IFLAG` is an integer error +flag. In the remaining calls, `P` and `T` are the pressure and temperature. +The array `ACT` contains the gas-phase mole fractions, the surface site +fractions, and the bulk species activities, in that order. The output variable +arrays, `HMS` and `SDOT`, correspond to the factors in the summation from Equation 1-3 , that is, `HMS` = +, and `SDOT` = +. + +The FORTRAN representation of the summation in the last term, given by +combining the results of the above subroutine calls, is simply + +Example 1.7: Example FORTRAN code for calculating equation terms + + + + SUM=0.0 + DO 100 K=FIRST_SURFACE_SPECIES, LAST_BULK_SPECIES + SUM = SUM + SDOT(K)*WT(K)*HMS(K) + 100 CONTINUE + + + +The species indices `FIRST_SURFACE_SPECIES` and `LAST_BULK_SPECIES` are also +available from a call to the Surface Kinetics Subroutine Library. + +[ « 1.5. Structure and Use of the Surface Kinetics +Utilities](pgfId-1017373.md) + + [1.6. Structure and Use of the Transport Utilities » ](pgfId-1021250.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021042.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021042.md new file mode 100644 index 0000000000..a37a05dd55 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021042.md @@ -0,0 +1,25 @@ +# Thermal Diffusion + +Table 6.5: Thermal Diffusion Subroutines + +Subroutine| Description +---|--- +`SUBROUTINE MCATDR (T, X, IMCWRK, RMCWRK, TDR)` | This subroutine computes the thermal diffusion ratios for the light species into the mixture. +`SUBROUTINE MCMCDT (P, T, X, IMCWRK, RMCWRK, ICKWRK, CKWRK, DT, COND)`| This +subroutine computes the thermal diffusion coefficients, and mixture thermal +conductivities given the pressure, temperature, and mole fractions. + + + +[ « 6.5. Diffusion Coefficients](pgfId-1062833.md) + + [Chapter 7: Alphabetical Listing of the Gas-phase Kinetics Subroutine Library +» ](i13005api_list_gpk.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021250.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021250.md new file mode 100644 index 0000000000..8b9aa48aa6 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021250.md @@ -0,0 +1,50 @@ +# Structure and Use of the Transport Utilities + +The Transport utilities must be used in conjunction with the Gas-phase +Kinetics utilities. The general flow of information is depicted in [Figure 1.3: Relationships between the CHEMKIN Pre-processors and an Application](pgfId-1017373.md#i62358 "Figure 1.3: Relationships between the CHEMKIN Pre-processors and an Application") . The Transport utilities can be used with or without the Surface Kinetics utilities. + +As with the Surface Kinetics utilities, the Gas-phase Kinetics Pre-processor +must be run prior to the Transport Pre-processor. The Transport Pre-processor +requires input from the Transport Database, and from the Gas-phase Kinetics +Linking File. The Transport Database contains molecular parameters for a +number of species; these parameters are: The Lennard-Jones well depth + in Kelvins, the +Lennard-Jones collision diameter + in Angstroms, the +dipole moment  in +Debyes, the polarizability + in cubic angstroms, +rotational relaxation collision number + and an indicator +regarding the nature and geometrical configuration of the molecule. A +supplemental input file may also contain this information. The information +coming from the Gas-phase Kinetics Linking File contains the species names and +molecular weights, as well as thermodynamic data. Like the Gas-phase Kinetics +Pre-processor, the Transport Pre-processor produces a Transport Linking File +that is later needed in the Transport Subroutine Library. + +Both the Gas-phase Kinetics and the Transport Subroutine Libraries must be +initialized before use and there is a similar initialization subroutine in +each. The Transport Subroutine Library is initialized by a call to subroutine +`MCINIT`. Its purpose is to read the Transport Linking File and populate the +storage arrays, allocated by the calling program, which must be made available +to all other subroutines in the library. Once initialized, any subroutine in +the library may be called from the application program. There are just +eighteen (18) subroutines contained in the Transport subroutine library. These +return pure-species, binary, and gas-mixture transport properties, using +either a mixture-averaged or full multicomponent formulation, as described in +the [Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory +Manual") Theory Manual. + +[ « 1.5.1. Example of Using the Surface Kinetics Pre- +processor](pgfId-1020396.md) + + [Chapter 2: User Supplemental Programming » ](i13005api_user_sup_prog.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021445.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021445.md new file mode 100644 index 0000000000..c7915e90e6 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1021445.md @@ -0,0 +1,24 @@ +# Prerequisite Skills + +We presume that a user is familiar with the rudiments of setting environment +and path variables; the basic Ansys Chemkin requirements in that regard are +adequately provided by the README files, with further extensive information +and tutorial sessions in [Chemkin Getting Started +Guide](../chemkin_gs/chemkin_gs.md "Chemkin Getting Started Guide") . It is +further presumed that a user-programmer is familiar with the fundamentals of +using the compiler, linker, and make processes of the platform. The Chemkin +Application Programming Interface documentation is not designed to provide +detailed information on those processes, only on how to use them with Chemkin +programs and libraries. + +[ « 1.1.1. Compiler Summary](ck_api_sect_compiler_compat.md) + + [1.3. Overview of Utilities Packages » ](marker-1040891.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1040829.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1040829.md new file mode 100644 index 0000000000..5a2c3c04d5 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1040829.md @@ -0,0 +1,101 @@ +# Structure and Use of Gas-phase Kinetics Utilities + +The Gas-phase Kinetics utilities are composed of the following: + + * Gas-phase Kinetics Pre-processor (a program) + + * Gas-phase Kinetics Subroutine Library (a set of FORTRAN subroutines) + +The Gas-phase Kinetics Pre-processor is included as part of the Pre-processor +utility accessed from the Ansys Chemkin interface and described in [Chemkin +Getting Started Guide](../chemkin_gs/chemkin_gs.md "Chemkin Getting Started +Guide") . However, the Gas-phase Kinetics Pre-processor can also be run +independently, through the command-line, as described in [Chemkin Getting +Started Guide](../chemkin_gs/chemkin_gs.md "Chemkin Getting Started Guide") +. In either case, the Pre-processor must be run in order to produce a gas- +phase Linking File, which contains all of the chemistry-specific information +for the gas-phase−kinetics portion of the particular Chemistry Set identified +for the problem. This Linking File must be available to any Chemkin +application program that makes calls to the Gas-phase Kinetics Subroutine +Library. The Pre-processor program must therefore be run prior to running a +Chemkin application program or Reactor Model. + +The general structure of the Gas-phase Kinetics utilities and the relationship +between the utilities and an Ansys Chemkin application program are shown in +[Figure 1.1: Schematic representing the relationship of Gas-phase Kinetics and +the Application.](pgfId-1040829.md#i32598 "Figure 1.1: Schematic +representing the relationship of Gas-phase Kinetics and the Application.") . +The Gas-phase Kinetics Pre-processor is a program that reads a symbolic +description of a gas-phase reaction mechanism and then extracts the needed +thermodynamic data for each species involved in that mechanism from a +Thermodynamic Database file. The primary output from the Pre-processor is the +Gas-phase Kinetics Linking File. This file contains information that contains +all required information about the elements, species, and reactions in the +user's mechanism. However, users should not attempt to read this file +directly, as the structure changes from version to version of Chemkin +utilities. Instead, calls to initialization routines within the Gas-phase +Kinetics Library facilitate extraction of the data stored. + +* * * + +Note: If any errors occur during pre-processing, the error state will be +reflected in the Linking File and when called, the `CKINIT` will print a +diagnostic message and execution will stop. + +* * * + +The Linking File is read by an initialization subroutine, CKINIT. The purpose +of the initialization is to populate three data arrays (one integer, one +floating point, and one character data type) in stored memory within your +program. These arrays are then passed into other subroutines in the Gas-phase +Kinetics Subroutine Library, for internal use within the subroutines. These +arrays should not be modified within your program once they have been +initialized. Before the initialization routine is called, your application +program must first allocate the memory for the three arrays. A call into the +subroutine library can be made to retrieve the needed dimensions for this +purpose. The Gas-phase Kinetics subroutine to perform derived calculations or +extract chemistry-specific information during the simulation. + +* * * + +Note: Although the Linking File is a formatted file (for example, chem.asc), +user programs should not attempt to read this file directly; instead, always +use the Ansys Chemkin initialization routine `CKINIT` to extract information +from it. The format of the file will change from version to version, but the +subroutine library calling lists are static. + +* * * + +If you are writing your own application that describes a particular set of +governing equations, the programming required is highly leveraged by the Ansys +Chemkin subroutine libraries. For example, through a simple call to Gas-phase +Kinetics subroutines the program can obtain chemistry-specific terms in the +governing equations that relate to equations of state, chemical production, +and thermodynamics. You can then focus on the form of the equations and the +solver methodology, letting Chemkin subroutines handle all of the chemistry- +specific part of the problem definition. + +The Gas-phase Kinetics Subroutine Library has over 150 subroutines that return +information on elements, species, reactions, equations of state, thermodynamic +properties, and chemical production rates. Generally, the input to these +routines will be the state of the gas--pressure or density, temperature(s), +and species composition. + +Figure 1.1: Schematic representing the relationship of Gas-phase Kinetics and +the Application. + + + + + +[ « 1.3. Overview of Utilities Packages](marker-1040891.md) + + [1.4.1. Example: Hydrogen Oxidation » ](marker-1017775.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:37-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062650.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062650.md new file mode 100644 index 0000000000..933bbdebce --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062650.md @@ -0,0 +1,47 @@ +# Mnemonics + +There are seventeen user-callable subroutines in the package. All subroutine +names begin with `MC`. The following letter is either an `S`, an `A`, or an +`M`, indicating whether pure species (`S`), mixture-averaged (`A`), or +multicomponent (`M`) properties are returned. The remaining letters indicate +which property is returned: `CON` for conductivity, `VIS` for viscosity, `DIF` +for diffusion coefficients, `CDT` for both conductivity and thermal diffusion +coefficients, and `TDR` for the thermal diffusion ratios. + +A call to the initialization subroutine `MCINIT` must precede any other call. +This subroutine is normally called only once at the beginning of a problem; it +reads the Linking File and sets up the internal storage and working space - +arrays `IMCWRK` and `RMCWRK`. These arrays are required input to all other +subroutines in the library. Besides `MCINIT` there is only one other non- +property subroutine, called `MCPRAM` ; it is used to return the arrays of +molecular parameters that came from the database for the species in the +problem. All other subroutines are used to compute either viscosities, thermal +conductivities, or diffusion coefficients. They may be called to return pure +species properties, mixture-averaged properties, or multicomponent properties. + +In the input to all subroutines, the state of the gas is specified by the +pressure in dynes per square centimeter, temperature in Kelvin, and the +species mole fractions. The properties are returned in standard CGS units. The +order of vector information, such as the vector of mole fractions or pure +species viscosities, is the same as the order declared in the Gas-phase +Kinetics Pre-processor input. + +Here we provide a short description of each subroutine according to its +function. In [Alphabetical Listing of the Transport Subroutine +Library](i13005api_list_transportlib.md "Chapter 9: Alphabetical Listing of +the Transport Subroutine Library") we list the subroutines in alphabetical +order and provide a longer description of each subroutine including call-list +details. + +[ « Chapter 6: Quick Reference Guide to the Transport Subroutine +Library](i13005api_quickref_transp_lib.md) + + [6.2. Initialization and Parameters » ](pgfId-1062725api.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062725api.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062725api.md new file mode 100644 index 0000000000..70ee8d0041 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062725api.md @@ -0,0 +1,32 @@ +# Initialization and Parameters + +Table 6.1: Initialization and Parameter Subroutines + +Subroutine| Description +---|--- +`SUBROUTINE MCINIT (LINKMC, LOUT, LENIMC, LENRMC, IMCWRK, RMCWRK)`| This +subroutine serves to read the Linking File from the fitting code and to create +the internal storage and work arrays, IMCWRK(*) and RMCWRK (*). MCINIT must be +called before any other Transport subroutine is called. It must be called +after the Gas-phase Kinetics package is initialized. +`SUBROUTINE MCPRAM (IMCWRK, RMCWRK EPS, SIG, DIP, POL, ZROT, NLIN)`| This +subroutine is called to return the arrays of molecular parameters as read from +the Transport database. +`SUBROUTINE MCPNT (LSAVE, LOUT, NPOINT, V, P, LI, LR, IERR)` | Reads from a binary file information about a Transport linkfile, pointers for the Transport Library, and returns lengths of work arrays. +`SUBROUTINE MCSAVE (LOUT, LSAVE, IMCWRK, RMCWRK)` | Writes to a binary file information about a Transport linkfile, pointers for the Transport library, and Transport work arrays. +`SUBROUTINE MCREWR (LINKMC, LOUT, IMCWRK, RMCWRK, IFLAG)` | This subroutine writes a new the Transport linkfile from the data stored in the integer and real work arrays, IMCWRK(*) and RMCWRK(*). +`SUBROUTINE MCLEN (LINKMC, LOUT, LI, LR, IFLAG)` | Returns the lengths required for work arrays. + + + +[ « 6.1. Mnemonics](pgfId-1062650.md) + + [6.3. Viscosity » ](pgfId-1062756.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062756.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062756.md new file mode 100644 index 0000000000..db7b421ec9 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062756.md @@ -0,0 +1,26 @@ +# Viscosity + +Table 6.2: Viscosity Subroutines + +Subroutine| Description +---|--- +`SUBROUTINE MCSVIS (T, RMCWRK, VIS)`| This subroutine computes the array of +pure species viscosities given the temperature. +`SUBROUTINE MCAVIS (T, X, RMCWRK, VISMIX)`| This subroutine computes the +mixture viscosity given the temperature and the species mole fractions. It +uses modifications of the Wilke semi-empirical formulas. +`SUBROUTINE MCCVEX (K, KDIM, RCKWRK, COFVIS)` | Gets or puts values of the fitting coefficients for the polynomial fits to species viscosity. + + + +[ « 6.2. Initialization and Parameters](pgfId-1062725api.md) + + [6.4. Conductivity » ](pgfId-1062795.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062795.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062795.md new file mode 100644 index 0000000000..7f4c6a1c59 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062795.md @@ -0,0 +1,29 @@ +# Conductivity + +Table 6.3: Conductivity Subroutines + +Subroutine| Description +---|--- +`SUBROUTINE MCSCON (T, RMCWRK, CON)`| This subroutine computes the array pure +species conductivities given the temperature. +`SUBROUTINE MCACON (T, X, RMCWRK, CONMIX)`| This subroutine computes the +mixture thermal conductivity given the temperature and the species mole +fractions. +`SUBROUTINE MCMCDT (P, T, X, IMCWRK, RMCWRK, ICKWRK, CKWRK, DT, COND)`| This +subroutine computes the thermal diffusion coefficients and mixture thermal +conductivities given the pressure, temperature, and mole fractions. +`SUBROUTINE MCCCEX (K, KDIM, RCKWRK, COFCON)` | Gets or puts values of the fitting coefficients for the polynomial fits to species conductivity. + + + +[ « 6.3. Viscosity](pgfId-1062756.md) + + [6.5. Diffusion Coefficients » ](pgfId-1062833.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062833.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062833.md new file mode 100644 index 0000000000..34611e8dba --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1062833.md @@ -0,0 +1,26 @@ +# Diffusion Coefficients + +Table 6.4: Diffusion Coefficients Subroutines + +Subroutine| Description +---|--- +`SUBROUTINE MCSDIF (P, T, KDIM, RMCWRK, DJK)` | This subroutine computes the binary diffusion coefficients given the pressure and temperature. +`SUBROUTINE MCADIF (P, T, X, RMCWRK, D)`| This subroutine computes the +mixture-averaged diffusion coefficients given the pressure, temperature, and +species mole fractions. +`SUBROUTINE MCMDIF (P, T, X, KDIM, IMCWRK, RMCWRK, D)` | This subroutine computes the ordinary multicomponent diffusion coefficients given the pressure, temperature, and mole fractions. +`SUBROUTINE MCCDEX (K, KDIM, RCKWRK, COFDIF)` | Gets or puts values of the fitting coefficients for the polynomial fits to species binary diffusion coefficients. + + + +[ « 6.4. Conductivity](pgfId-1062795.md) + + [6.6. Thermal Diffusion » ](pgfId-1021042.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066782.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066782.md new file mode 100644 index 0000000000..2f2442b4ee --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066782.md @@ -0,0 +1,57 @@ +# Mnemonics + +There are some good rules of thumb that explain the subroutine naming +conventions. All subroutine names (with the exception of `PKINDX`) begin with +the letters `CK` so that Gas-phase Kinetics subroutines are easily recognized +and so that they are likely different from any user subroutine names. The four +remaining letters identify the purpose of the subroutine: The first one or two +usually refer to the variable that is being computed; the last letters refer +to either the input variables or the units. + +State variables are denoted by `P` (pressure), `T` (temperature), `Y` ( mass +fraction), `X` ( mole fraction), and `C` ( molar concentration). Thermodynamic +properties are referred to by `CP` and `CV` (Specific heats), `H` (enthalpy), +`S` (entropy), `U` (internal energy), `G` (Gibbs free energy), and `A` +(Helmholtz free energy). The thermodynamic property subroutines may be called +to return properties in mass units, denoted by `MS` or `S` as the last +letter(s), or in molar units, denoted by `ML` or `L` as the last letter(s). +The letter `B` (for the bar as in +) in a thermodynamic +property subroutine name indicates that it returns mean mixture properties. + +Subroutines that return net chemical production rates have a `W` (for +) following the `CK`, +and routines that return creation and destruction rates or creation rates and +destruction times have a `CD` or a `CT`, respectively, following the `CK`. +Rate-of-progress variables are denoted by `Q` and equilibrium constants by +`EQ`. + +The mnemonics for the input and output variable names in the subroutine calls +are roughly the same as for the subroutine names. + +In most cases the subroutines are backwards compatible with previous versions +of Chemkin. However, there are a few cases where either the functionality is +different or the call list has changed, but we have kept the same subroutine +name. These are annotated with an asterisk(s). + +* * * + +Note: All routines for which the call list or functionality may have changed +from the original version of Chemkin are identified by an asterisk. +Subroutines whose call lists have changed since later versions, known as +Chemkin II, are indicated by a double asterisk. + +* * * + +[ « Chapter 4: Quick Reference Guide to the Gas-phase Kinetics Subroutine +Library](i13005api_quickref_gaskinetics.md) + + [4.2. Initialization » ](pgfId-1066867.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066867.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066867.md new file mode 100644 index 0000000000..8cd18afef6 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066867.md @@ -0,0 +1,29 @@ +# Initialization + +Table 4.1: Initialization Subroutines + +Subroutine | Description +---|--- +`SUBROUTINE CKINDX (ICKWRK, RCKWRK, MM, KK, II, NFIT)*` | Returns a group of indices defining the size of the particular reaction mechanism. +`SUBROUTINE CKINIT (LENICK, LENRCK, LENCCK, LINC, LOUT, ICKWRK, RCKWRK, CCKWRK, IFLAG)**` | Reads the linkfile and creates the internal work arrays ICKWRK, RCKWRK and CCKWRK. CKINIT must be called before any other Gas-phase Kinetics subroutine can be used, as the work arrays must be available as their input. +`SUBROUTINE CKKTFL (ICKWRK, KTFL)` | Allows the user to assign a location in the temperature array to use for each gas-phase species. +`SUBROUTINE CKLEN (LINC, LOUT, LENI, LENR, LENC, IFLAG)` | Returns the lengths required for work arrays. +`SUBROUTINE CKLEN2 (LINC, LOUT, LI, LR, LC, MM, KK, II, MAXSP, MAXTP, MAXTB, MAXORD, KKI, IFLAG)` | Returns the lengths required for work arrays, as well as mechanism size information for memory allocation. +`SUBROUTINE CKPNT (LSAVE, LOUT, NPOINT, VERS, PREC, LENI, LENR, LENC, KERR)` | Reads from a file information about a Gas-phase Kinetics linkfile, and pointers for work arrays. +`SUBROUTINE CKREWR (LINC, LOUT, ICKWRK, RCKWRK, CCKWRK, IFLAG)` | Rewrites a new linkfile from the data stored in ICKWRK, RCKWRK and CCKWRK. +`SUBROUTINE CKSAVE (LOUT, LSAVE, ICKWRK, RCKWRK, CCKWRK)` | Writes to a binary file information about a Gas-phase Kinetics linkfile, pointers for the Gas-phase Kinetics Subroutine Library, and Gas-phase Kinetics work arrays. +`SUBROUTINE PKINDX (ICKWRK, KELECT, KKION)` | Returns plasma indices for the particular reaction mechanism. + + + +[ « 4.1. Mnemonics](pgfId-1066782.md) + + [4.3. Information About Elements » ](pgfId-1066901.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066901.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066901.md new file mode 100644 index 0000000000..989329b1a4 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066901.md @@ -0,0 +1,24 @@ +# Information About Elements + +Table 4.2: Information about Elements Subroutines + +Subroutine | Description +---|--- +`REAL FUNCTION CKATOM (ENAME)` | Returns atomic weight, given character-string element name. +`SUBROUTINE CKAWT (ICKWRK, RCKWRK, AWT)` | Returns the atomic weights of the elements. +`SUBROUTINE CKCOMP (IST, IRAY, II, I)*` | Returns the index of an element of a reference character string array which corresponds to a character string; leading and trailing blanks are ignored. +`SUBROUTINE CKSYME (CCKWRK, LOUT, ENAME, KERR)*` | Returns the character strings of element names. + + + +[ « 4.2. Initialization](pgfId-1066867.md) + + [4.4. Information About Species » ](pgfId-1066953.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066953.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066953.md new file mode 100644 index 0000000000..e6d39b6830 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1066953.md @@ -0,0 +1,27 @@ +# Information About Species + +Table 4.3: Information about Species Subroutines + +Subroutine | Description +---|--- +`SUBROUTINE CKCHRG (ICKWRK, RCKWRK, KCHARG)` | Returns the electronic charges of the species. +`SUBROUTINE CKCOMP (IST, IRAY, II, I)*` | Returns the index of an element of a reference character string array which corresponds to a character string; leading and trailing blanks are ignored. +`SUBROUTINE CKION (ICKWRK, KION)` | Returns the ion species indices. +`SUBROUTINE CKNCF (MDIM, ICKWRK, RCKWRK, NCF)` | Returns the elemental composition of the species. +`SUBROUTINE CKPHAZ (ICKWRK, RCKWRK, KPHASE)` | Returns a set of flags indicating phases of the species +`SUBROUTINE CKSYMS (CCKWRK, LOUT, KNAME, KERR)*` | Returns the character strings of species names. +`SUBROUTINE CKWT (ICKWRK, RCKWRK, WT)` | Returns the molecular weights of the species. + + + +[ « 4.3. Information About Elements](pgfId-1066901.md) + + [4.5. Information About Reactions » ](pgfId-1067107.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067107.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067107.md new file mode 100644 index 0000000000..62efd238f3 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067107.md @@ -0,0 +1,45 @@ +# Information About Reactions + +Table 4.4: Information about Reactions Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKABE (ICKWRK, RCKWRK, RA, RB, RE)` | Returns the Arrhenius coefficients of the reactions; see [Equation 3-5](../chemkin_th/pgfId-1075229.md#i71194 "Equation 3–5") . +`SUBROUTINE CKFAL (NDIM, ICKWRK, RCKWRK, IFOP, IFLO, KFAL, FPAR)` | Returns a set of flags indicating whether a reaction has pressure- dependent behavior and an array of parameters. +`SUBROUTINE CKFALP (P, T, X, ICKWRK, RCKWRK, I, RKLOW, CTB, PR, FC, PCOR)` | Returns details concerning the reaction rate constant for pressure-dependent reactions. +`SUBROUTINE CKHRX (I, HML, ICKWRK, RCKWRK, HRXI)` | Returns the molar heat of reaction I. +`SUBROUTINE CKIEXC (ICKWRK, RCKWRK, IEXC, EEXC)` | Returns a set of flags indicating whether the reactions are excitation reactions and, if so, the energy loss per event in eV. +`SUBROUTINE CKIMOM (ICKWRK, IMOM)` | Returns a set of flags indicating whether the reactions are electron momentum-transfer collision frequencies and, if so, the index of the species with which the electron collides. +`SUBROUTINE CKINU (I, NDIM, ICKWRK, RCKWRK, NSPEC, KI, NU)` | Returns a count of species in a reaction, and their indices and stoichiometric coefficients; see [Equation 3-3](../chemkin_th/pgfId-1075229.md#i44415 "Equation 3–3") . +`SUBROUTINE CKIORD (IDIM, KDIM, ICKWRK, RCKWRK, NIORD, IORD, FORD, RORD)` | Returns the count and indices of reactions with modified species order and the order values for the species. +`SUBROUTINE CKIREV (IR, ICKWRK, RCKWRK, IREV, RAR, RBR, RER)` | Returns an integer flag to indicate whether reaction IR has an explicitly assigned reverse rate constant. It also returns the reverse Arrhenius expression values for reaction IR, if it was explicitly assigned in the Gas-phase Kinetics Pre-processor. If reverse Arrhenius values were not explicitly assigned, RAR, RBR and RER will be zero. +`SUBROUTINE CKIRNU (IDIM, NDIM, ICKWRK, RCKWRK, NIRNU, IRNU, NSPEC, KI, RNU)` | Returns the count and indices of reactions with real stoichiometric coefficients, counts of species in the reactions, and the species indices and coefficients; see [Equation 3-3](../chemkin_th/pgfId-1075229.md#i44415 "Equation 3–3") . +`SUBROUTINE CKITDE (ICKWRK, RCKWRK, ITDE)` | Returns a set of flags indicating whether the reactions are non-thermal, and if so, returns the index of the species on which the reaction depends. +`SUBROUTINE CKITR (ICKWRK, RCKWRK, ITHB, IREV)` | Returns a set of flags indicating whether the reactions are reversible or whether they contain arbitrary third bodies. +`SUBROUTINE CKIUQ (ICKWRK, RCKWRK, IQUSR)` | Returns a set of flags indicating whether the reactions are user-modify rate-of-progress reactions, and if so, the user-modify type. +`SUBROUTINE CKIXSM (ICKWRK, IXSM, IXSK)` | Returns a set of flags indicating whether the reactions are ion momentum-transfer cross sections. +`SUBROUTINE CKKUW (ICKWRK, KWUSR)` | Returns a set of flags indicating whether the species are user-modify rate-of-production species, and if so, the user-modify type. +`SUBROUTINE CKNU (KDIM, ICKWRK, RCKWRK, NUKI)` | Returns the stoichiometric coefficients of the reactions; see [Equation 3-3](../chemkin_th/pgfId-1075229.md#i44415 "Equation 3–3") . +`SUBROUTINE CKNUF (KDIM, ICKWRK, RCKWRK, NUFKI)` | Returns the forward stoichiometric coefficients for reactions; by definition, reactants' coefficients are negative; see [Equation 3-3](../chemkin_th/pgfId-1075229.md#i44415 "Equation 3–3") . Contrast this subroutine with subroutine CKNU, which returns the net stoichiometric coefficients for a reaction. +`SUBROUTINE CKRAEX (I, RCKWRK, RA)*` | Get/put the Pre-exponential coefficient of the i th reaction +`SUBROUTINE CKSYMR (I, LOUT, ICKWRK, RCKWRK, CCKWRK, LT, ISTR, KERR)*` | Returns a character string which describes the i th reaction, and the effective length of the character string. +`SUBROUTINE CKTHB (KDIM, ICKWRK, RCKWRK, AKI)` | Returns matrix of enhanced third body coefficients; see [Equation 3-19](../chemkin_th/pgfId-1062725.md#i73167 "Equation 3–19") . +`SUBROUTINE CKWL (ICKWRK, RCKWRK, WL)` | Returns a set of flags providing information on the wave length of photon radiation. + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.4. Information About Species](pgfId-1066953.md) + + [4.6. Gas Constants and Units » ](pgfId-1067123api.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067123api.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067123api.md new file mode 100644 index 0000000000..4662724c00 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067123api.md @@ -0,0 +1,21 @@ +# Gas Constants and Units + +Table 4.5: Gas Constant and Units Subroutines + +Subroutine | Description +---|--- +`SUBROUTINE CKRP (ICKWRK, RCKWRK, RU, RUC, PA)` | Returns universal gas constants and the pressure of one standard atmosphere. + + + +[ « 4.5. Information About Reactions](pgfId-1067107.md) + + [4.7. Equations of State and Mole-Mass Conversions » ](pgfId-1067294.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067294.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067294.md new file mode 100644 index 0000000000..7a3bd69d31 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067294.md @@ -0,0 +1,41 @@ +# Equations of State and Mole-Mass Conversions + +Table 4.6: Equations of State and Mole-Mass Conversions Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKMMWC (C, ICKWRK, RCKWRK, WTM)` | Returns the mean molecular weight of the gas mixture given molar concentrations; see [Equation 2-9](../chemkin_th/i92220.md#i29051 "Equation 2–9") . +`SUBROUTINE CKMMWX (X, ICKWRK, RCKWRK, WTM)` | Returns the mean molecular weight of the gas mixture given mole fractions; see [Equation 2-8](../chemkin_th/i92220.md#i28883 "Equation 2–8") . +`SUBROUTINE CKMMWY (Y, ICKWRK, RCKWRK, WTM)` | Returns the mean molecular weight of the gas mixture given mass fractions; see [Equation 2-7](../chemkin_th/i92220.md#i88404 "Equation 2–7") . +`SUBROUTINE CKPC (T, C, ICKWRK, RCKWRK, P)` | Returns the pressure of the gas mixture given temperature(s) and molar concentrations; see [Equation 2-5](../chemkin_th/i92220.md#i83323 "Equation 2–5") . +`SUBROUTINE CKPX (RHO, T, X, ICKWRK, RCKWRK, P)` | Returns the pressure of the gas mixture given mass density, temperature(s) and mole fractions; see [Equation 2-5](../chemkin_th/i92220.md#i83323 "Equation 2–5") . +`SUBROUTINE CKPY (RHO, T, Y, ICKWRK, RCKWRK, P)` | Returns the pressure of the gas mixture given mass density, temperature(s) and mass fractions; see [Equation 2-5](../chemkin_th/i92220.md#i83323 "Equation 2–5") . +`SUBROUTINE CKRHOC (P, T, C, ICKWRK, RCKWRK, RHO)` | Returns the mass density of the gas mixture given pressure, temperature(s) and molar concentrations; see [Equation 2-6](../chemkin_th/i92220.md#i39928 "Equation 2–6") . +`SUBROUTINE CKRHOX (P, T, X, ICKWRK, RCKWRK, RHO)` | Returns the mass density of the gas mixture given pressure, temperature(s) and mole fractions; see [Equation 2-6](../chemkin_th/i92220.md#i39928 "Equation 2–6") . +`SUBROUTINE CKRHOY (P, T, Y, ICKWRK, RCKWRK, RHO)` | Returns the mass density of the gas mixture given pressure, temperature(s) and mass fractions; see [Equation 2-6](../chemkin_th/i92220.md#i39928 "Equation 2–6") . +`SUBROUTINE CKCTX (C, ICKWRK, RCKWRK, X)` | Returns the mole fractions given molar concentrations; see [Equation 2-17](../chemkin_th/pgfId-1075332.md#i85573 "Equation 2–17") . +`SUBROUTINE CKCTY (C, ICKWRK, RCKWRK, Y)` | Returns the mass fractions given molar concentrations; see [Equation 2-16](../chemkin_th/pgfId-1075325.md#i95737 "Equation 2–16") . +`SUBROUTINE CKXTCP (P, T, X, ICKWRK, RCKWRK, C)` | Returns the molar concentrations given pressure, temperature(s) and mole fractions; see [Equation 2-14](../chemkin_th/pgfId-1075313.md#i34169 "Equation 2–14") . +`SUBROUTINE CKXTCR (RHO, T, X, ICKWRK, RCKWRK, C)` | Returns the molar concentrations given mass density, temperature(s), and mole fractions; see [Equation 2-15](../chemkin_th/pgfId-1075313.md#i95185 "Equation 2–15") . +`SUBROUTINE CKXTY (X, ICKWRK, RCKWRK, Y)` | Returns the mass fractions given mole fractions; see [Equation 2-13](../chemkin_th/pgfId-1075306.md#i49933 "Equation 2–13") . +`SUBROUTINE CKYTCP (P, T, Y, ICKWRK, RCKWRK, C)` | Returns the molar concentrations given pressure, temperature(s) and mass fractions; see [Equation 2-11](../chemkin_th/pgfId-1075294.md#i73590 "Equation 2–11") . +`SUBROUTINE CKYTCR (RHO,T, Y, ICKWRK, RCKWRK, C)` | Returns the molar concentrations given mass density, temperature(s) sand mass fractions; see [Equation 2-12](../chemkin_th/pgfId-1075294.md#i82753 "Equation 2–12") . +`SUBROUTINE CKYTX (Y, ICKWRK, RCKWRK, X)` | Returns the mole fractions given mass fractions; see [Equation 2-10](../chemkin_th/pgfId-1075287.md#i29580 "Equation 2–10") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.6. Gas Constants and Units](pgfId-1067123api.md) + + [4.8. Thermodynamic Properties (Nondimensional) » ](pgfId-1067361.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:38-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067361.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067361.md new file mode 100644 index 0000000000..f7157a84bd --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067361.md @@ -0,0 +1,31 @@ +# Thermodynamic Properties (Nondimensional) + +Table 4.7: Thermodynamic Properties (Nondimensional) Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKATHM (NDIM1, NDIM2, ICKWRK, RCKWRK, MAXTP, NT, TMP, A)` | Returns the coefficients of the fits for thermodynamic properties of species; see [Equation 2-29](../chemkin_th/pgfId-1116264.md#i18868 "Equation 2–29") through [Equation 2-31](../chemkin_th/pgfId-1116264.md#i59672 "Equation 2–31") . +`SUBROUTINE CKCPOR (T, ICKWRK, RCKWRK, CPOR)` | Returns the nondimensional specific heats at constant pressure; see [Equation 2-29](../chemkin_th/pgfId-1116264.md#i18868 "Equation 2–29") . +`SUBROUTINE CKHORT (T, ICKWRK, RCKWRK, HORT)` | Returns the nondimensional enthalpies; see [Equation 2-30](../chemkin_th/pgfId-1116264.md#i57749 "Equation 2–30") . +`SUBROUTINE CKMXTP (ICKWRK, MAXTP)` | Returns the maximum number of temperatures used in fitting the thermodynamic properties of the species. +`SUBROUTINE CKRHEX (K, RCKWRK, A6)` | Returns an array of the sixth thermodynamic polynomial coefficients for a species, or changes their value, depending on the sign of K. +`SUBROUTINE CKSMH (T, ICKWRK, RCKWRK, SMH)*` | Returns the array of entropies minus enthalpies for species. It is normally not called directly by the user. +`SUBROUTINE CKSOR (T, ICKWRK, RCKWRK, SOR)` | Returns the nondimensional entropies; see [Equation 2-31](../chemkin_th/pgfId-1116264.md#i59672 "Equation 2–31") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.7. Equations of State and Mole-Mass Conversions](pgfId-1067294.md) + + [4.9. Thermodynamic Properties (Mass Units) » ](pgfId-1067446.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:39-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067446.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067446.md new file mode 100644 index 0000000000..26894f2e92 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067446.md @@ -0,0 +1,31 @@ +# Thermodynamic Properties (Mass Units) + +Table 4.8: Thermodynamic Properties (Mass Units) Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKAMS (T, ICKWRK, RCKWRK, AMS)` | Returns the standard state Helmholtz free energies in mass units; see [Equation 2-42](../chemkin_th/pgfId-1116840.md#i55357 "Equation 2–42") . +`SUBROUTINE CKCPMS (T, ICKWRK, RCKWRK, CPMS)` | Returns the specific heats at constant pressure in mass units; see [Equation 2-36](../chemkin_th/pgfId-1116840.md#i56436 "Equation 2–36") . +`SUBROUTINE CKCVMS (T, ICKWRK, RCKWRK, CVMS)` | Returns the specific heats at constant volume in mass units; see [Equation 2-39](../chemkin_th/pgfId-1116840.md#i63774 "Equation 2–39") . +`SUBROUTINE CKGMS (T, ICKWRK, RCKWRK, GMS)` | Returns the standard state Gibbs free energies in mass units; see [Equation 2-36](../chemkin_th/pgfId-1116840.md#i56436 "Equation 2–36") . +`SUBROUTINE CKHMS (T, ICKWRK, RCKWRK, HMS)` | Returns the enthalpies in mass units; see [Equation 2-37](../chemkin_th/pgfId-1116840.md#i20354 "Equation 2–37") . +`SUBROUTINE CKSMS (T, ICKWRK, RCKWRK, SMS)` | Returns the standard state entropies in mass units; see [Equation 2-38](../chemkin_th/pgfId-1116840.md#i54754 "Equation 2–38") . +`SUBROUTINE CKUMS (T, ICKWRK, RCKWRK, UMS)` | Returns the internal energies in mass units; see [Equation 2-40](../chemkin_th/pgfId-1116840.md#i20871 "Equation 2–40") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.8. Thermodynamic Properties (Nondimensional)](pgfId-1067361.md) + + [4.10. Thermodynamic Properties (Molar Units) » ](pgfId-1067510.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:39-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067510.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067510.md new file mode 100644 index 0000000000..1fbc5af04c --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067510.md @@ -0,0 +1,31 @@ +# Thermodynamic Properties (Molar Units) + +Table 4.9: Thermodynamic Properties (Molar Units) Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKAML (T, ICKWRK, RCKWRK, AML)` | Returns the standard state Helmholtz free energies in molar units; see [Equation 2-35](../chemkin_th/pgfId-1174322.md#i65292 "Equation 2–35") . +`SUBROUTINE CKCPML (T, ICKWRK, RCKWRK, CPML)` | Returns the specific heats at constant pressure in molar units. +`SUBROUTINE CKCVML (T, ICKWRK, RCKWRK, CVML)` | Returns the specific heats in constant volume in molar units; see [Equation 2-32](../chemkin_th/pgfId-1174322.md#i12950 "Equation 2–32") . +`SUBROUTINE CKGML (T, ICKWRK, RCKWRK, GML)` | Returns the standard state Gibbs free energies in molar units; see [Equation 2-34](../chemkin_th/pgfId-1174322.md#i81341 "Equation 2–34") . +`SUBROUTINE CKHML (T, ICKWRK, RCKWRK, HML)` | Returns the enthalpies in molar units. +`SUBROUTINE CKSML (T, ICKWRK, RCKWRK, SML)` | Returns the standard state entropies in molar units. +`SUBROUTINE CKUML (T, ICKWRK, RCKWRK, UML)` | Returns the internal energies in molar units; see [Equation 2-33](../chemkin_th/pgfId-1174322.md#i65952 "Equation 2–33") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.9. Thermodynamic Properties (Mass Units)](pgfId-1067446.md) + + [4.11. Mean Thermodynamic Properties (Mass Units) » ](pgfId-1067584.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:39-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067584.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067584.md new file mode 100644 index 0000000000..e286b45b52 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067584.md @@ -0,0 +1,31 @@ +# Mean Thermodynamic Properties (Mass Units) + +Table 4.10: Mean Thermodynamic Properties (Mass Units) Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKABMS (P, T, Y, ICKWRK, RCKWRK, ABMS)*` | Returns the mean Helmholtz free energy of the mixture in mass units given pressure, temperature(s) and mass fractions; see [Equation 2-57](../chemkin_th/pgfId-1116238.md#i79378e "Equation 2–57") . +`SUBROUTINE CKCPBS (T, Y, ICKWRK, RCKWRK, CPBMS)` | Returns the mean specific heat at constant pressure; see [Equation 2-44](../chemkin_th/pgfId-1116238.md#i57588 "Equation 2–44") . +`SUBROUTINE CKCVBS (T, Y, ICKWRK, RCKWRK, CVBMS)` | Returns the mean specific heat at constant volume in mass units; see [Equation 2-46](../chemkin_th/pgfId-1116238.md#i59175 "Equation 2–46") . +`SUBROUTINE CKGBMS (P, T, Y, ICKWRK, RCKWRK, GBMS)*` | Returns the mean Gibbs free energy of the mixture in mass units given pressure, temperature(s), and mass fractions; see [Equation 2-55](../chemkin_th/pgfId-1116238.md#i91617 "Equation 2–55") . +`SUBROUTINE CKHBMS (T, Y, ICKWRK, RCKWRK, HBMS)` | Returns the mean enthalpy of the mixture in mass units; see [Equation 2-48](../chemkin_th/pgfId-1116238.md#i45291 "Equation 2–48") . +`SUBROUTINE CKSBMS (P, T, Y, ICKWRK, RCKWRK, SBMS)*` | Returns the mean entropy of the mixture in mass units given pressure, temperature(s) and mass fractions; see [Equation 2-53](../chemkin_th/pgfId-1116238.md#i67018 "Equation 2–53") . +`SUBROUTINE CKUBMS (T, Y, ICKWRK, RCKWRK, UBMS)` | Returns the mean internal energy of the mixture in mass units; see [Equation 2-50](../chemkin_th/pgfId-1116238.md#i65954 "Equation 2–50") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.10. Thermodynamic Properties (Molar Units)](pgfId-1067510.md) + + [4.12. Mean Thermodynamic Properties (Molar Units) » ](pgfId-1067658.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:39-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067658.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067658.md new file mode 100644 index 0000000000..f9e0a36c98 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1067658.md @@ -0,0 +1,31 @@ +# Mean Thermodynamic Properties (Molar Units) + +Table 4.11: Mean Thermodynamic Properties (Molar Units) Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKABML (P, T, X, ICKWRK, RCKWRK, ABML)*` | Returns the Helmholtz free energy of the mixture in molar units given pressure, temperature(s), and mole fractions; see [Equation 2-56](../chemkin_th/pgfId-1116238.md#i73934 "Equation 2–56") . +`SUBROUTINE CKCPBL (T, X, ICKWRK, RCKWRK, CPBML)` | Returns the mean specific heat at constant pressure in molar units; see [Equation 2-43](../chemkin_th/pgfId-1116238.md#i86374 "Equation 2–43") . +`SUBROUTINE CKCVBL (T, X, ICKWRK, RCKWRK, CVBML)` | Returns the mean specific heat at constant volume in molar units; see [Equation 2-45](../chemkin_th/pgfId-1116238.md#i46488 "Equation 2–45") . +`SUBROUTINE CKGBML (P, T, X, ICKWRK, RCKWRK, GBML)*` | Returns the mean Gibbs free energy of the mixture in molar units given pressure, temperature(s) and mole fractions; see [Equation 2-54](../chemkin_th/pgfId-1116238.md#i39137 "Equation 2–54") . +`SUBROUTINE CKHBML (T, X, ICKWRK, RCKWRK, HBML)` | Returns the mean enthalpy of the mixture in molar units; see [Equation 2-47](../chemkin_th/pgfId-1116238.md#i27761 "Equation 2–47") . +`SUBROUTINE CKSBML (P, T, X, ICKWRK, RCKWRK, SBML)*` | Returns the mean entropy of the mixture in molar units given pressure, temperature(s) and mole fractions; see [Equation 2-52](../chemkin_th/pgfId-1116238.md#i49244 "Equation 2–52") . +`SUBROUTINE CKUBML (T, X, ICKWRK, RCKWRK, UBML)` | Returns the mean internal energy of the mixture in molar units; see [Equation 2-49](../chemkin_th/pgfId-1116238.md#i40745 "Equation 2–49") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.11. Mean Thermodynamic Properties (Mass Units)](pgfId-1067584.md) + + [4.13. Chemical Production Rates » ](i78942.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:39-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068000.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068000.md new file mode 100644 index 0000000000..eca12944ab --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068000.md @@ -0,0 +1,34 @@ +# Equilibrium Constants and Rate of Progress Variables + +Table 4.13: Equilibrium Constants and Rate of Progress Variables +Subroutines[a] + +Subroutine | Description +---|--- +`SUBROUTINE CKEQC (T, C, ICKWRK, RCKWRK, EQKC)` | Returns the equilibrium constants for reactions given temperature(s) and molar concentrations; see [Equation 3-7](../chemkin_th/pgfId-1075229.md#i49537 "Equation 3–7") . +`SUBROUTINE CKEQXP (P, T, X, ICKWRK, RCKWRK, EQKC)` | Returns the equilibrium constants for reactions given pressure, temperature(s) and mole fractions; see [Equation 3-7](../chemkin_th/pgfId-1075229.md#i49537 "Equation 3–7") . +`SUBROUTINE CKEQXR (RHO, T, X, ICKWRK, RCKWRK, EQKC)` | Returns the equilibrium constants of the reactions given mass density, temperature(s) and mole fractions; see [Equation 3-7](../chemkin_th/pgfId-1075229.md#i49537 "Equation 3–7") . +`SUBROUTINE CKEQYP (P, T, Y, ICKWRK, RCKWRK, EQKC)` | Returns the equilibrium constants for reactions given pressure temperature(s) and mass fractions; see [Equation 3-7](../chemkin_th/pgfId-1075229.md#i49537 "Equation 3–7") . +`SUBROUTINE CKEQYR (RHO, T, Y, ICKWRK, RCKWRK, EQKC)` | Returns the equilibrium constants of the reactions given mass density, temperature(s) and mass fractions; see [Equation 3-7](../chemkin_th/pgfId-1075229.md#i49537 "Equation 3–7") . +`SUBROUTINE CKQC (T, C, ICKWRK, RCKWRK, Q)` | Returns the rates of progress for reactions given temperature(s) and molar concentrations; see [Equation 3-4](../chemkin_th/pgfId-1075229.md#i91749 "Equation 3–4") and [Equation 3-19](../chemkin_th/pgfId-1062725.md#i73167 "Equation 3–19") . +`SUBROUTINE CKQXP (P, T, X, ICKWRK, RCKWRK, Q)` | Returns the rates of progress for reactions given pressure, temperature(s) and mole fractions; see [Equation 3-4](../chemkin_th/pgfId-1075229.md#i91749 "Equation 3–4") and [Equation 3-19](../chemkin_th/pgfId-1062725.md#i73167 "Equation 3–19") . +`SUBROUTINE CKQYP (P, T, Y, ICKWRK, RCKWRK, Q)` | Returns the rates of progress for reactions given pressure, temperature(s) and mass fractions; see [Equation 3-4](../chemkin_th/pgfId-1075229.md#i91749 "Equation 3–4") and [Equation 3-19](../chemkin_th/pgfId-1062725.md#i73167 "Equation 3–19") . +`SUBROUTINE CKQYR (RHO, T, Y, ICKWRK, RCKWRK, Q)` | Returns the rates of progress for reactions given mass density, temperature(s) and mass fractions; see [Equation 3-4](../chemkin_th/pgfId-1075229.md#i91749 "Equation 3–4") and [Equation 3-19](../chemkin_th/pgfId-1062725.md#i73167 "Equation 3–19") . + +[a] Where appropriate, the description refers to an equation number in +[Chemkin Theory Manual](../chemkin_th/chemkin_th.md "Chemkin Theory Manual") +. + + + +[ « 4.13. Chemical Production Rates](i78942.md) + + [4.15. Utilities » ](pgfId-1068172.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068172.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068172.md new file mode 100644 index 0000000000..294b88d771 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1068172.md @@ -0,0 +1,48 @@ +# Utilities + +Table 4.14: Utility Subroutines + +Subroutine | Description +---|--- +`SUBROUTINE CKAVG (NN, S1, S2, SAVG)` | For arrays of length nn, SAVG(n) is the average value of S1(n) and S2(n). +`REAL FUNCTION CKBSEC (NPTS, X, XX, TT)` | Interpolate f(X) using bisection, given X and other pairs of X and f(X). +`CHARACTER FUNCTION CKCHUP (ISTR, ILEN)` | Convert characters of a character string to upper case. +`CHARACTER FUNCTION CKCHLO (ISTR, ILEN)` | Convert ILEN characters in a character string to lower-case. +`SUBROUTINE CKCOMP (IST, IRAY, II, I)` | Returns the index of an element of a reference character string array which corresponds to a character string; leading and trailing blanks are ignored. +`SUBROUTINE CKCOPY (NN, X1, X2)` | Copy X1(*) array members into X2(*) array. +`SUBROUTINE CKCRAY (LINE, NN, KRAY, LOUT, NDIM, NRAY, NF, KERR)` | Searches a character string, LINE, and compares the space-delimited substrings in LINE, to an array of character strings, KRAY; if a substring in LINE is located in KRAY, the index of its location in KRAY is stored in the integer array NRAY. For example, the subroutine might be called to assign Gas-phase Kinetics species indices to a given list of species names. +`SUBROUTINE CKDLIM (STRING, DELIM, I1, I2)` | Returns pointers into a character string of the first and second occurrences of a particular character. +`SUBROUTINE CKDTAB (STRING)` | Replaces any tab character in a character string with one space. +`INTEGER FUNCTION CKFRCH (STR)` | Returns the index of the first non-blank, non-tab character in a string. +`INTEGER FUNCTION CKLSCH (STR)` | Returns the index of the final non-blank, non-tab character in a string. +`SUBROUTINE CKI2CH (NUM, STR, I, KERR)` | Returns a character string representation of an integer and the character count of the string. +`INTEGER FUNCTION CKLKUP (ITEM, LIST, NLIST)` | Looks up an item in an integer list. If an item is found, it returns the first position of the item in the list. If an item is not found, this routine returns the value 0. +`SUBROUTINE CKNCMP (STR, IRAY, II, I, NF)` | Returns the first index of the character string STR if it occurs in the character string IRAY, and returns the total number of times STR occurs in IRAY. +`SUBROUTINE CKNORM (ARRAY, NN)` | Utility to normalize the real members of an array. +`SUBROUTINE CKNPAR (LINE, NPAR, LOUT, IPAR, ISTART, KERR)` | Searches a character string LINE from last to first character, to create a substring IPAR containing NPAR blank-delimited numbers; ISTART is the column of LINE containing IPAR. This allows format- free input of combined alpha-numeric data. +`SUBROUTINE CKR2CH (RNUM, STR, I, KERR)` | Returns a character string representation of a real number and the effective length of the string. +`SUBROUTINE CKSCAL (ARRAY, NN, SCAL)` | Utility to scale the real members of an array. +`INTEGER FUNCTION CKSLEN (LINE)` | Returns the effective length of a character string, that is, the index of the last character before an exclamation mark (!) indicating a comment. +`SUBROUTINE CKSNUM (LINE, NEXP, LOUT, KRAY, NN, KNUM, NVAL, RVAL, KERR)` | Search a character string, LINE, for (1) a character substring which may also appear in an array of character substrings KRAY, and (2) some number of character substrings representing numbers. In the case of (1), if the character substring appears in KRAY, KNUM is its index position. In the case of (2), the character substrings are converted to NVAL real numbers and stored in RVAL, until NEXP are converted. This allows format-free input of combined alpha-numeric data. For example, the subroutine might be called to find a Gas-phase Kinetics species index and convert the other substrings to real values. +`SUBROUTINE CKSUBS (LINE, LOUT, NDIM, SUB, NFOUND, KERR)` | Returns an array of substrings in a character string with blanks or tabs as deli miters. +`REAL FUNCTION CKSUM (ARRAY, NN)` | Return the sum of entries in a real array. +`SUBROUTINE CKXMIN (X, NN, XMIN, IMIN)` | Returns the minimum value in an array and its location in the array. +`SUBROUTINE CKXMAX (X, NN, XMAX, IMAX)` | Returns the maximum value in an array and its location in the array. +`SUBROUTINE CKXNUM (LINE, NEXP, LOUT, NVAL, RVAL, KERR)` | Searches a character string, LINE, for NEXP space-delimited substrings representing numbers, until NVAL real values are converted and stored in the array, RVAL. This allows format-free input of numerical data. For example: +`SUBROUTINE CKXTND (NDIM, NPTS, XSTR, XEND, X, F, IFLAG)` | Ensure that XSTR  X(N)  XEND. NPTS may be increased to add XSTR < X(1) or XEND > X(NPTS). NPTS may be decreased to drop X(N) < XSTR or X(N) > XEND. If NDIM does not allow adding a new endpoint, CKXTND replaces the endpoint and sets IFLAG=1 if new XSTR, IFLAG=2 if new XEND. + + + +[ « 4.14. Equilibrium Constants and Rate of Progress +Variables](pgfId-1068000.md) + + [Chapter 5: Quick Reference Guide to the Surface Kinetics Subroutine Library +» ](i13005api_refsurfkineticslib.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:40-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070384.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070384.md new file mode 100644 index 0000000000..b7bbcee6d8 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070384.md @@ -0,0 +1,37 @@ +# MCACON + + +``` +MCACON MCACON MCACON MCACON MCACON MCACON CACON + ********************************************** + ************************** + ****** + +SUBROUTINE MCACON (T, X, RMCWRK, CONMIX) +Returns the mixture thermal conductivity given temperature and +species mole fractions. + +INPUT +T - Real scalar, temperature. + cgs units, K +X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. +RMCWRK(*) - Real workspace array; dimension at least LENRMC. + +OUTPUT +CONMIX - Real scalar, mixture thermal conductivity. + cgs units, erg/cm*K*s +``` + +[ « Chapter 9: Alphabetical Listing of the Transport Subroutine +Library](i13005api_list_transportlib.md) + + [9.2. MCADIF » ](pgfId-1070406api.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070406api.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070406api.md new file mode 100644 index 0000000000..1d6bba202f --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070406api.md @@ -0,0 +1,75 @@ +# MCADIF + + +# MCADIF + + +``` + MCADIF MCADIF MCADIF MCADIF MCADIF MCADIF MCADIF + ********************************************** + ************************** + ****** + + SUBROUTINE MCADIF (P, T, X, RMCWRK, D) + Returns mixture-averaged diffusion coefficients given pressure, + temperature, and species mole fractions. + + INPUT + P - Real scalar, pressure. + cgs units, dynes/cm**2 + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + D(*) - Real array, mixture diffusion coefficients; + dimension at least KK, the total species count. + cgs units, cm**2/s +``` + +[ « 9.1. MCACON](pgfId-1070384.md) + + [9.3. MCATDR » ](pgfId-1070431.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + MCADIF MCADIF MCADIF MCADIF MCADIF MCADIF MCADIF + ********************************************** + ************************** + ****** + + SUBROUTINE MCADIF (P, T, X, RMCWRK, D) + Returns mixture-averaged diffusion coefficients given pressure, + temperature, and species mole fractions. + + INPUT + P - Real scalar, pressure. + cgs units, dynes/cm**2 + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + D(*) - Real array, mixture diffusion coefficients; + dimension at least KK, the total species count. + cgs units, cm**2/s + +[ « 9.1. MCACON](pgfId-1070384.md) + + [9.3. MCATDR » ](pgfId-1070431.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070431.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070431.md new file mode 100644 index 0000000000..f5ed8f24f4 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070431.md @@ -0,0 +1,38 @@ +# MCATDR + + + + MCATDR MCATDR MCATDR MCATDR MCATDR MCATDR MCATDR + ********************************************** + ************************** + ****** + + SUBROUTINE MCATDR (T, X, IMCWRK, RMCWRK, TDR) + This subroutine computes the thermal diffusion ratios for the light + species into the mixture. + + INPUT + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + TDR(*) - Real array, thermal diffusion ratios for the species; + dimension at least KK, the total species count. + TDR(K) = 0 for any species with molecular weight less + than 5. + +[ « 9.2. MCADIF](pgfId-1070406api.md) + + [9.4. MCAVIS » ](pgfId-1070456.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070456.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070456.md new file mode 100644 index 0000000000..2e6787ef92 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070456.md @@ -0,0 +1,36 @@ +# MCAVIS + + + + MCAVIS MCAVIS MCAVIS MCAVIS MCAVIS MCAVIS MCAVIS + ********************************************** + ************************** + ****** + + SUBROUTINE MCAVIS (T, X, RMCWRK, VISMIX) + Returns mixture viscosity, given temperature and species mole + fractions. It uses modification of the Wilke semi-empirical + formulas. + + INPUT + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + VISMIX - Real scalar, mixture viscosity. + cgs units, gm/cm*s + +[ « 9.3. MCATDR](pgfId-1070431.md) + + [9.5. MCCCEX » ](pgfId-1070479.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070479.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070479.md new file mode 100644 index 0000000000..a5b5644282 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070479.md @@ -0,0 +1,41 @@ +# MCCCEX + + + + MCCCEX MCCCEX MCCCEX MCCCEX MCCCEX MCCCEX MCCCEX + ********************************************** + ************************** + ****** + + SUBROUTINE MCCCEX (K, RMCWRK, COFCON) + Gets or puts values of the fitting coefficients for the + polynomial fits to species conductivity. + + INPUT + K - Integer scalar, species index. + K > 0 gets coefficients from RMCWRK + K < 0 puts coefficients into RMCWRK + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + If K < 1: + COFCON - Real vector of polynomial coefficients for + the species' conductivity; dimension at least NO, + usually 4. + + OUTPUT + If K > 1: + COFCON - Real vector of polynomial coefficients for + the species' conductivity; dimension at least NO, + usually 4. + +[ « 9.4. MCAVIS](pgfId-1070456.md) + + [9.6. MCCDEX » ](pgfId-1070507.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070507.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070507.md new file mode 100644 index 0000000000..d5f7f1448d --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070507.md @@ -0,0 +1,48 @@ +# MCCDEX + + + + MCCDEX MCCDEX MCCDEX MCCDEX MCCDEX MCCDEX MCCDEX + ********************************************** + + ************************** + ****** + + SUBROUTINE MCCDEX (K, KDIM, RMCWRK, COFDIF) + Gets or puts values of the fitting coefficients for the + polynomial fits to species binary diffusion coefficients. + + INPUT + K - Integer scalar, species index. + K > 0 gets coefficients from RMCWRK + K < 0 puts coefficients into RMCWRK + KDIM - First dimension for COFDIF matrix; + KDIM should be at least KK, the total number of species + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + If K < 1: + COFDIF - Real matrix of polynomial coefficients for + the species' binary diffusion coefficient with all + other species; the first dimension is KDIM, + which should be at least KK, the total number of species; + the second dimension should be at least NO, usually 4 + + OUTPUT + If K > 1: + COFDIF - Real matrix of polynomial coefficients for + the species' binary diffusion coefficient with all + other species; the first dimension is KDIM, + which should be at least KK, the total number of species; + the second dimension should be at least NO, usually 4 + +[ « 9.5. MCCCEX](pgfId-1070479.md) + + [9.7. MCCVEX » ](pgfId-1070541.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070541.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070541.md new file mode 100644 index 0000000000..59c4d987a5 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070541.md @@ -0,0 +1,39 @@ +# MCCVEX + + + + MCCVEX MCCVEX MCCVEX MCCVEX MCCVEX MCCVEX MCCVEX + ********************************************** + ************************** + ****** + + SUBROUTINE MCCVEX (K, RMCWRK, COFVIS) + Gets or puts values of the fitting coefficients for the + polynomial fits to species viscosity. + + INPUT + K - Integer scalar, species index. + K > 0 gets coefficients from RMCWRK + K < 0 puts coefficients into RMCWRK + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + If K < 1: + COFVIS - Real vector of polynomial coefficients for + the species' viscosity; dimension at least NO, usually 4 + + OUTPUT + If K > 1: + COFVIS - Real vector of polynomial coefficients; dimension + at least NO, usually 4 + +[ « 9.6. MCCDEX](pgfId-1070507.md) + + [9.8. MCINIT » ](pgfId-1070567.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070567.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070567.md new file mode 100644 index 0000000000..c8741b0ba2 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070567.md @@ -0,0 +1,51 @@ +# MCINIT + + + + MCINIT MCINIT MCINIT MCINIT MCINIT MCINIT MCINIT + ********************************************** + ************************** + ****** + + SUBROUTINE MCINIT (LINKMC, LOUT, LENIMC, LENRMC, IMCWRK, RMCWRK, + IFLAG) + This subroutine reads the transport linkfile from the fitting code + and creates the internal storage and work arrays, IMCWRK(*) and + RMCWRK(*). MCINIT must be called before any other transport + subroutine is called. It must be called after the CHEMKIN package + is initialized. + + INPUT + LINKMC - Integer scalar, transport linkfile input unit number. + LOUT - Integer scalar, formatted output file unit number. + LENIMC - Integer scalar, minimum dimension of the integer + storage and workspace array IMCWRK(*); + LENIMC must be at least: + LENIMC = 4*KK + NLITE, + where KK is the total species count, and + NLITE is the number of species with molecular + weight less than 5. + LENRMC - Integer scalar, minimum dimension of the real storage + and workspace array RMCWRK(*); + LENRMC must be at least: + LENRMC = KK*(19 + 2*NO + NO*NLITE) + (NO+15)*KK**2, + where KK is the total species count, + NO is the order of the polynomial fits (NO=4), + NLITE is the number of species with molecular + weight less than 5. + + OUTPUT + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + +[ « 9.7. MCCVEX](pgfId-1070541.md) + + [9.9. MCLEN » ](pgfId-1070605.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070605.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070605.md new file mode 100644 index 0000000000..bbef4e83e4 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070605.md @@ -0,0 +1,35 @@ +# MCLEN + + + + MCLEN MCLEN MCLEN MCLEN MCLEN MCLEN MCLEN + ********************************************** + ************************** + ****** + + SUBROUTINE MCLEN (LINKMC, LOUT, LI, LR, IFLAG) + Returns the lengths required for work arrays. + + INPUT + LINKMC - Integer scalar, input file unit for the linkfile. + LOUT - Integer scalar, formatted output file unit. + + OUTPUT + LI - Integer scalar, minimum length required for the + integer work array. + LR - Integer scalar, minimum length required for the + real work array. + IFLAG - Integer scalar, indicates successful reading of + linkfile; IFLAG>0 indicates error type. + +[ « 9.8. MCINIT](pgfId-1070567.md) + + [9.10. MCMCDT » ](pgfId-1070627.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070627.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070627.md new file mode 100644 index 0000000000..1f541cf86b --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070627.md @@ -0,0 +1,51 @@ +# MCMCDT + + + + MCMCDT MCMCDT MCMCDT MCMCDT MCMCDT MCMCDT MCMCDT + ********************************************** + ************************** + ****** + + SUBROUTINE MCMCDT (P, T, X, IMCWRK, RMCWRK, ICKWRK, CKWRK, + DT, COND) + Returns thermal diffusion coefficients, and mixture thermal + conductivities, given pressure, temperature, and mole fraction. + + INPUT + P - Real scalar, pressure. + cgs units, dynes/cm**2 + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + + IMCWRK(*) - Integer TRANSPORT workspace array; + dimension at least LENIMC. + RMCWRK(*) - Real TRANSPORT workspace array; + dimension at least LENRMC. + ICKWRK(*) - Integer CHEMKIN workspace array; + dimension at least LENICK. + RCKWRK(*) - Real CHEMKIN workspace array; + dimension at least LENRCK. + + OUTPUT + DT(*) - Real array, thermal multicomponent diffusion + coefficients; + dimension at least KK, the total species count. + cgs units, gm/(cm*sec) + CGS UNITS - GM/(CM*SEC) + COND - Real scalar, mixture thermal conductivity. + cgs units, erg/(cm*K*s) + +[ « 9.9. MCLEN](pgfId-1070605.md) + + [9.11. MCMDIF » ](pgfId-1070665.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070665.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070665.md new file mode 100644 index 0000000000..c05c2e3e85 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070665.md @@ -0,0 +1,43 @@ +# MCMDIF + + + + MCMDIF MCMDIF MCMDIF MCMDIF MCMDIF MCMDIF MCMDIF + ********************************************** + ************************** + ****** + + SUBROUTINE MCMDIF (P, T, X, KDIM, IMCWRK, RMCWRK, D) + Returns the ordinary multicomponent diffusion coefficients, + given pressure, temperature, and mole fractions. + + INPUT + P - Real scalar, pressure. + cgs units, dynes/cm**2 + T - Real scalar, temperature. + cgs units, K + X(*) - Real array, mole fractions of the mixture; + dimension at least KK, the total species count. + KDIM - Integer scalar, actual first dimension of D(KDIM,KK); + KDIM must be at least KK, the total species count. + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + D(*,*) - Real matrix, ordinary multicomponent diffusion + coefficients; + dimension at least KK, the total species count, for + both the first and second dimensions. + cgs units, cm**2/s + +[ « 9.10. MCMCDT](pgfId-1070627.md) + + [9.12. MCPNT » ](pgfId-1070695.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070695.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070695.md new file mode 100644 index 0000000000..c7bb911b72 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070695.md @@ -0,0 +1,39 @@ +# MCPNT + + + + MCPNT MCPNT MCPNT MCPNT MCPNT MCPNT MCPNT + ********************************************** + ************************** + ****** + + SUBROUTINE MCPNT (LSAVE, LOUT, NPOINT, V, P, LI, LR, IERR) + Reads from a binary file information about a Transport linkfile, + pointers for the Transport Library, and returns lengths of work + arrays. + + INPUT + LSAVE - Integer scalar, input unit for binary data file. + LOUT - Integer scalar, formatted output file unit. + + OUTPUT + NPOINT - Integer scalar, total number of pointers. + V - Real scalar, version number of the Transport linkfile. + P - Character string, machine precision of the linkfile. + LI - Integer scalar, minimum dimension required for integer + workspace array. + LR - Integer scalar, minimumm dimension required for real + workspace array. + IERR - Logical, error flag. + +[ « 9.11. MCMDIF](pgfId-1070665.md) + + [9.13. MCPRAM » ](pgfId-1070721api.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070721api.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070721api.md new file mode 100644 index 0000000000..fd790b9ae6 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070721api.md @@ -0,0 +1,52 @@ +# MCPRAM + + + + MCPRAM MCPRAM MCPRAM MCPRAM MCPRAM MCPRAM MCPRAM + ********************************************** + ************************** + ****** + + SUBROUTINE MCPRAM (IMCWRK, RMCWRK, EPS, SIG, DIP, POL, ZROT, NLIN) + Returns the arrays of molecular parameters as read from the + transport database. + + INPUT + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + EPS(*) - Real array, Lennard-Jones Potential well depths for + the species; + dimension at least KK, the total species count. + cgs units, K + SIG(*) - Real array, Lennary-Jones collision diameters for + the species; + dimension at least KK, the total species count. + cgs units, Angstrom + DIP(*) - Real array, dipole moments for the species; + dimension at least KK, the total species count. + cgs units, Debye + POL(*) - Real array, polarizabilities for the species; + dimension at least KK, the total species count. + cgs units, Angstrom**3 + ZROT(*) - Real array, rotational collision numbers evaluated at + 298K for the species; + dimension at least KK, the total species count. + NLIN(*) - Integer array, flags for species linearity; + dimension at least KK, the total species count. + NLIN=0, single atom, + NLIN=1, linear molecule, + NLIN=2, linear molecule. + +[ « 9.12. MCPNT](pgfId-1070695.md) + + [9.14. MCREWR » ](pgfId-1070760.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070760.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070760.md new file mode 100644 index 0000000000..b150a1de92 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070760.md @@ -0,0 +1,33 @@ +# MCREWR + + + + MCREWR MCREWR MCREWR MCREWR MCREWR MCREWR MCREWR + ********************************************** + ************************** + ****** + + SUBROUTINE MCREWR (LINKMC, LOUT, IMCWRK, RMCWRK, IFLAG) + This subroutine writes a new the transport linkfile from + the data stored in the integer and real work arrays, + IMCWRK(*) and RMCWRK(*). + + INPUT + LINKMC - Integer scalar, transport linkfile output unit number. + LOUT - Integer scalar, formatted output file unit number. + + OUTPUT + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + +[ « 9.13. MCPRAM](pgfId-1070721api.md) + + [9.15. MCSAVE » ](pgfId-1070780.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070780.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070780.md new file mode 100644 index 0000000000..3402084e19 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070780.md @@ -0,0 +1,30 @@ +# MCSAVE + + + + MCSAVE MCSAVE MCSAVE MCSAVE MCSAVE MCSAVE MCSAVE + ********************************************** + ************************** + ****** + + SUBROUTINE MCSAVE (LOUT, LSAVE, IMCWRK, RMCWRK) + Writes to a binary file information about a Transport linkfile, + pointers for the Transport library, and Transport work arrays. + + INPUT + LOUT - Integer scalar, formatted output file unit number. + LSAVE - Integer scalar, unformatted output file unit number. + IMCWRK(*) - Integer workspace array; dimension at least LENIMC. + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + +[ « 9.14. MCREWR](pgfId-1070760.md) + + [9.16. MCSCON » ](pgfId-1070797.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070797.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070797.md new file mode 100644 index 0000000000..7bc4809a5b --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070797.md @@ -0,0 +1,33 @@ +# MCSCON + + + + MCSCON MCSCON MCSCON MCSCON MCSCON MCSCON MCSCON + ********************************************** + ************************** + ****** + + SUBROUTINE MCSCON (T, RMCWRK, CON) + Returns the array of pur species conductivities given temperature. + + INPUT + T - Real scalar, temperature. + cgs units, K + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + CON(*) - Real array, species thermal conductivities; + dimension at least KK, the total species count. + cgs units, erg/cm*K*s + +[ « 9.15. MCSAVE](pgfId-1070780.md) + + [9.17. MCSDIF » ](pgfId-1070817.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070817.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070817.md new file mode 100644 index 0000000000..cd376ce29d --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070817.md @@ -0,0 +1,40 @@ +# MCSDIF + + + + MCSDIF MCSDIF MCSDIF MCSDIF MCSDIF MCSDIF MCSDIF + ********************************************** + ************************** + ****** + + SUBROUTINE MCSDIF (P, T, KDIM, RMCWRK, DJK) + Returns the binary diffusion coefficients given pressure and + temperature. + + INPUT + P - Real scalar, pressure. + cgs units, dynes/cm**2 + T - Real scalar, temperature. + cgs units, K + KDIM - Integer scalar, actual first dimension of DJK(KDIM,KK). + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + DJK(*,*) - Real matrix, binary diffusion coefficients; + dimension at least KK, the total species count, for + both the first and second dimensions. + cgs units, cm**2/s + CJK(J,K) is the diffusion coefficient of species J + in species K. + +[ « 9.16. MCSCON](pgfId-1070797.md) + + [9.18. MCSVIS » ](pgfId-1070844.md) + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070844.md b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070844.md new file mode 100644 index 0000000000..91ac02c808 --- /dev/null +++ b/2026R1/chemkin_26-r1/articles/transformed_pgfId-1070844.md @@ -0,0 +1,33 @@ +# MCSVIS + + + + MCSVIS MCSVIS MCSVIS MCSVIS MCSVIS MCSVIS MCSVIS + ********************************************** + ************************** + ****** + + SUBROUTINE MCSVIS (T, RMCWRK, VIS) + Returns the array of pure species viscosities, given temperature. + + INPUT + T - Real scalar, temperature. + cgs units, K + RMCWRK(*) - Real workspace array; dimension at least LENRMC. + + OUTPUT + VIS(*) - Real array, species viscosities; + dimension at least KK, the total species count. + cgs units, gm/cm*s + +[ « 9.17. MCSDIF](pgfId-1070817.md) + + + +Contains proprietary and confidential information of ANSYS, Inc. and its +subsidiaries and affiliates. + +Release 2026 R1 - (C) ANSYS, Inc. All rights reserved. + +Draft Published: 2024-07-05T13:14:42-04:00 + diff --git a/2026R1/chemkin_26-r1/docfx.json b/2026R1/chemkin_26-r1/docfx.json new file mode 100644 index 0000000000..c83f85a10c --- /dev/null +++ b/2026R1/chemkin_26-r1/docfx.json @@ -0,0 +1,67 @@ +{ + "metadata": [ + { + "src": [ + { + "files": [ + "src/**.csproj" + ] + } + ], + "dest": "api", + "disableGitFeatures": false, + "disableDefaultFilter": false + } + ], + "build": { + "content": [ + { + "files": [ + "api/**.yml", + "api/index.md" + ] + }, + { + "files": [ + "articles/**.md", + "articles/**/toc.yml", + "toc.yml", + "*.md" + ] + } + ], + "resource": [ + { + "files": [ + "**/*.png", + "**/*.jpg", + "**/*.gif", + "**/*.svg" + ] + } + ], + "overwrite": [ + { + "files": [ + "apidoc/**.md" + ], + "exclude": [ + "obj/**", + "_site/**" + ] + } + ], + "dest": "_site", + "globalMetadataFiles": [], + "fileMetadataFiles": [], + "template": [ + "default" + ], + "postProcessors": [], + "markdownEngineName": "markdig", + "noLangKeyword": false, + "keepFileLink": false, + "cleanupCacheHistory": false, + "disableGitFeatures": false + } +} \ No newline at end of file diff --git a/2026R1/chemkin_26-r1/index.md b/2026R1/chemkin_26-r1/index.md new file mode 100644 index 0000000000..3ae2506361 --- /dev/null +++ b/2026R1/chemkin_26-r1/index.md @@ -0,0 +1,4 @@ +# This is the **HOMEPAGE**. +Refer to [Markdown](http://daringfireball.net/projects/markdown/) for how to write markdown files. +## Quick Start Notes: +1. Add images to the *images* folder if the file is referencing an image. diff --git a/2026R1/chemkin_26-r1/styles/Google/AMPM.yml b/2026R1/chemkin_26-r1/styles/Google/AMPM.yml new file mode 100644 index 0000000000..fbdc6e4f84 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/AMPM.yml @@ -0,0 +1,9 @@ +extends: existence +message: "Use 'AM' or 'PM' (preceded by a space)." +link: 'https://developers.google.com/style/word-list' +level: error +nonword: true +tokens: + - '\d{1,2}[AP]M' + - '\d{1,2} ?[ap]m' + - '\d{1,2} ?[aApP]\.[mM]\.' diff --git a/2026R1/chemkin_26-r1/styles/Google/Acronyms.yml b/2026R1/chemkin_26-r1/styles/Google/Acronyms.yml new file mode 100644 index 0000000000..f41af0189b --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Acronyms.yml @@ -0,0 +1,64 @@ +extends: conditional +message: "Spell out '%s', if it's unfamiliar to the audience." +link: 'https://developers.google.com/style/abbreviations' +level: suggestion +ignorecase: false +# Ensures that the existence of 'first' implies the existence of 'second'. +first: '\b([A-Z]{3,5})\b' +second: '(?:\b[A-Z][a-z]+ )+\(([A-Z]{3,5})\)' +# ... with the exception of these: +exceptions: + - API + - ASP + - CLI + - CPU + - CSS + - CSV + - DEBUG + - DOM + - DPI + - FAQ + - GCC + - GDB + - GET + - GPU + - GTK + - GUI + - HTML + - HTTP + - HTTPS + - IDE + - JAR + - JSON + - JSX + - LESS + - LLDB + - NET + - NOTE + - NVDA + - OSS + - PATH + - PDF + - PHP + - POST + - RAM + - REPL + - RSA + - SCM + - SCSS + - SDK + - SQL + - SSH + - SSL + - SVG + - TBD + - TCP + - TODO + - URI + - URL + - USB + - UTF + - XML + - XSS + - YAML + - ZIP diff --git a/2026R1/chemkin_26-r1/styles/Google/Colons.yml b/2026R1/chemkin_26-r1/styles/Google/Colons.yml new file mode 100644 index 0000000000..99363fbd46 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Colons.yml @@ -0,0 +1,8 @@ +extends: existence +message: "'%s' should be in lowercase." +link: 'https://developers.google.com/style/colons' +nonword: true +level: warning +scope: sentence +tokens: + - ':\s[A-Z]' diff --git a/2026R1/chemkin_26-r1/styles/Google/Contractions.yml b/2026R1/chemkin_26-r1/styles/Google/Contractions.yml new file mode 100644 index 0000000000..4f6fd5d489 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Contractions.yml @@ -0,0 +1,30 @@ +extends: substitution +message: "Use '%s' instead of '%s'." +link: 'https://developers.google.com/style/contractions' +level: suggestion +ignorecase: true +action: + name: replace +swap: + are not: aren't + cannot: can't + could not: couldn't + did not: didn't + do not: don't + does not: doesn't + has not: hasn't + have not: haven't + how is: how's + is not: isn't + it is: it's + should not: shouldn't + that is: that's + they are: they're + was not: wasn't + we are: we're + we have: we've + were not: weren't + what is: what's + when is: when's + where is: where's + will not: won't diff --git a/2026R1/chemkin_26-r1/styles/Google/DateFormat.yml b/2026R1/chemkin_26-r1/styles/Google/DateFormat.yml new file mode 100644 index 0000000000..e9d227fa13 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/DateFormat.yml @@ -0,0 +1,9 @@ +extends: existence +message: "Use 'July 31, 2016' format, not '%s'." +link: 'https://developers.google.com/style/dates-times' +ignorecase: true +level: error +nonword: true +tokens: + - '\d{1,2}(?:\.|/)\d{1,2}(?:\.|/)\d{4}' + - '\d{1,2} (?:Jan(?:uary)?|Feb(?:ruary)?|Mar(?:ch)?|Apr(?:il)|May|Jun(?:e)|Jul(?:y)|Aug(?:ust)|Sep(?:tember)?|Oct(?:ober)|Nov(?:ember)?|Dec(?:ember)?) \d{4}' diff --git a/2026R1/chemkin_26-r1/styles/Google/Ellipses.yml b/2026R1/chemkin_26-r1/styles/Google/Ellipses.yml new file mode 100644 index 0000000000..1e070517bf --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Ellipses.yml @@ -0,0 +1,9 @@ +extends: existence +message: "In general, don't use an ellipsis." +link: 'https://developers.google.com/style/ellipses' +nonword: true +level: warning +action: + name: remove +tokens: + - '\.\.\.' diff --git a/2026R1/chemkin_26-r1/styles/Google/EmDash.yml b/2026R1/chemkin_26-r1/styles/Google/EmDash.yml new file mode 100644 index 0000000000..5a81fb0942 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/EmDash.yml @@ -0,0 +1,13 @@ +extends: existence +message: "Don't put a space before or after a dash." +link: "https://developers.google.com/style/dashes" +nonword: true +level: error +action: + name: edit + params: + - trim + - " " +tokens: + - '\s[—–]\s' + diff --git a/2026R1/chemkin_26-r1/styles/Google/Exclamation.yml b/2026R1/chemkin_26-r1/styles/Google/Exclamation.yml new file mode 100644 index 0000000000..b4e4a1f7e9 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Exclamation.yml @@ -0,0 +1,12 @@ +extends: existence +message: "Don't use exclamation points in text." +link: "https://developers.google.com/style/exclamation-points" +nonword: true +level: error +action: + name: edit + params: + - trim_right + - "!" +tokens: + - '\w+!(?:\s|$)' diff --git a/2026R1/chemkin_26-r1/styles/Google/FirstPerson.yml b/2026R1/chemkin_26-r1/styles/Google/FirstPerson.yml new file mode 100644 index 0000000000..0b7b8828ca --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/FirstPerson.yml @@ -0,0 +1,13 @@ +extends: existence +message: "Avoid first-person pronouns such as '%s'." +link: 'https://developers.google.com/style/pronouns#personal-pronouns' +ignorecase: true +level: warning +nonword: true +tokens: + - (?:^|\s)I\s + - (?:^|\s)I,\s + - \bI'm\b + - \bme\b + - \bmy\b + - \bmine\b diff --git a/2026R1/chemkin_26-r1/styles/Google/Gender.yml b/2026R1/chemkin_26-r1/styles/Google/Gender.yml new file mode 100644 index 0000000000..c8486181d6 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Gender.yml @@ -0,0 +1,9 @@ +extends: existence +message: "Don't use '%s' as a gender-neutral pronoun." +link: 'https://developers.google.com/style/pronouns#gender-neutral-pronouns' +level: error +ignorecase: true +tokens: + - he/she + - s/he + - \(s\)he diff --git a/2026R1/chemkin_26-r1/styles/Google/GenderBias.yml b/2026R1/chemkin_26-r1/styles/Google/GenderBias.yml new file mode 100644 index 0000000000..36f5a3f86e --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/GenderBias.yml @@ -0,0 +1,43 @@ +extends: substitution +message: "Consider using '%s' instead of '%s'." +ignorecase: true +link: "https://developers.google.com/style/inclusive-documentation" +level: error +action: + name: replace +swap: + (?:alumna|alumnus): graduate + (?:alumnae|alumni): graduates + air(?:m[ae]n|wom[ae]n): pilot(s) + anchor(?:m[ae]n|wom[ae]n): anchor(s) + authoress: author + camera(?:m[ae]n|wom[ae]n): camera operator(s) + door(?:m[ae]|wom[ae]n): concierge(s) + draft(?:m[ae]n|wom[ae]n): drafter(s) + fire(?:m[ae]n|wom[ae]n): firefighter(s) + fisher(?:m[ae]n|wom[ae]n): fisher(s) + fresh(?:m[ae]n|wom[ae]n): first-year student(s) + garbage(?:m[ae]n|wom[ae]n): waste collector(s) + lady lawyer: lawyer + ladylike: courteous + mail(?:m[ae]n|wom[ae]n): mail carriers + man and wife: husband and wife + man enough: strong enough + mankind: human kind|humanity + manmade: manufactured + manpower: personnel + middle(?:m[ae]n|wom[ae]n): intermediary + news(?:m[ae]n|wom[ae]n): journalist(s) + ombuds(?:man|woman): ombuds + oneupmanship: upstaging + poetess: poet + police(?:m[ae]n|wom[ae]n): police officer(s) + repair(?:m[ae]n|wom[ae]n): technician(s) + sales(?:m[ae]n|wom[ae]n): salesperson or sales people + service(?:m[ae]n|wom[ae]n): soldier(s) + steward(?:ess)?: flight attendant + tribes(?:m[ae]n|wom[ae]n): tribe member(s) + waitress: waiter + woman doctor: doctor + woman scientist[s]?: scientist(s) + work(?:m[ae]n|wom[ae]n): worker(s) diff --git a/2026R1/chemkin_26-r1/styles/Google/HeadingPunctuation.yml b/2026R1/chemkin_26-r1/styles/Google/HeadingPunctuation.yml new file mode 100644 index 0000000000..c1729868b6 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/HeadingPunctuation.yml @@ -0,0 +1,13 @@ +extends: existence +message: "Don't put a period at the end of a heading." +link: "https://developers.google.com/style/capitalization#capitalization-in-titles-and-headings" +nonword: true +level: warning +scope: heading +action: + name: edit + params: + - trim_right + - "." +tokens: + - '[a-z0-9][.]\s*$' diff --git a/2026R1/chemkin_26-r1/styles/Google/Headings.yml b/2026R1/chemkin_26-r1/styles/Google/Headings.yml new file mode 100644 index 0000000000..c8d5be26e1 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Headings.yml @@ -0,0 +1,29 @@ +extends: capitalization +message: "'%s' should use sentence-style capitalization." +link: "https://developers.google.com/style/capitalization#capitalization-in-titles-and-headings" +level: warning +scope: heading +match: $sentence +indicators: + - ":" +exceptions: + - Azure + - CLI + - Cosmos + - Docker + - Emmet + - gRPC + - I + - Kubernetes + - Linux + - macOS + - Marketplace + - MongoDB + - REPL + - Studio + - TypeScript + - URLs + - Visual + - VS + - Windows + - JSON diff --git a/2026R1/chemkin_26-r1/styles/Google/Latin.yml b/2026R1/chemkin_26-r1/styles/Google/Latin.yml new file mode 100644 index 0000000000..ca03b9154b --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Latin.yml @@ -0,0 +1,11 @@ +extends: substitution +message: "Use '%s' instead of '%s'." +link: 'https://developers.google.com/style/abbreviations' +ignorecase: true +level: error +nonword: true +action: + name: replace +swap: + '\b(?:eg|e\.g\.)(?=[\s,;])': for example + '\b(?:ie|i\.e\.)(?=[\s,;])': that is diff --git a/2026R1/chemkin_26-r1/styles/Google/LyHyphens.yml b/2026R1/chemkin_26-r1/styles/Google/LyHyphens.yml new file mode 100644 index 0000000000..50dacb40db --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/LyHyphens.yml @@ -0,0 +1,14 @@ +extends: existence +message: "'%s' doesn't need a hyphen." +link: "https://developers.google.com/style/hyphens" +level: error +ignorecase: false +nonword: true +action: + name: edit + params: + - regex + - "-" + - " " +tokens: + - '\b[^\s-]+ly-\w+\b' diff --git a/2026R1/chemkin_26-r1/styles/Google/OptionalPlurals.yml b/2026R1/chemkin_26-r1/styles/Google/OptionalPlurals.yml new file mode 100644 index 0000000000..4a8767d6f5 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/OptionalPlurals.yml @@ -0,0 +1,12 @@ +extends: existence +message: "Don't use plurals in parentheses such as in '%s'." +link: "https://developers.google.com/style/plurals-parentheses" +level: error +nonword: true +action: + name: edit + params: + - trim_right + - "(s)" +tokens: + - '\b\w+\(s\)' diff --git a/2026R1/chemkin_26-r1/styles/Google/Ordinal.yml b/2026R1/chemkin_26-r1/styles/Google/Ordinal.yml new file mode 100644 index 0000000000..d1ac7d27e8 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Ordinal.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Spell out all ordinal numbers ('%s') in text." +link: 'https://developers.google.com/style/numbers' +level: error +nonword: true +tokens: + - \d+(?:st|nd|rd|th) diff --git a/2026R1/chemkin_26-r1/styles/Google/OxfordComma.yml b/2026R1/chemkin_26-r1/styles/Google/OxfordComma.yml new file mode 100644 index 0000000000..b9ba21ebb2 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/OxfordComma.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Use the Oxford comma in '%s'." +link: 'https://developers.google.com/style/commas' +scope: sentence +level: warning +tokens: + - '(?:[^,]+,){1,}\s\w+\s(?:and|or)' diff --git a/2026R1/chemkin_26-r1/styles/Google/Parens.yml b/2026R1/chemkin_26-r1/styles/Google/Parens.yml new file mode 100644 index 0000000000..3b8711d0c8 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Parens.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Use parentheses judiciously." +link: 'https://developers.google.com/style/parentheses' +nonword: true +level: suggestion +tokens: + - '\(.+\)' diff --git a/2026R1/chemkin_26-r1/styles/Google/Passive.yml b/2026R1/chemkin_26-r1/styles/Google/Passive.yml new file mode 100644 index 0000000000..3265890e52 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Passive.yml @@ -0,0 +1,184 @@ +extends: existence +link: 'https://developers.google.com/style/voice' +message: "In general, use active voice instead of passive voice ('%s')." +ignorecase: true +level: suggestion +raw: + - \b(am|are|were|being|is|been|was|be)\b\s* +tokens: + - '[\w]+ed' + - awoken + - beat + - become + - been + - begun + - bent + - beset + - bet + - bid + - bidden + - bitten + - bled + - blown + - born + - bought + - bound + - bred + - broadcast + - broken + - brought + - built + - burnt + - burst + - cast + - caught + - chosen + - clung + - come + - cost + - crept + - cut + - dealt + - dived + - done + - drawn + - dreamt + - driven + - drunk + - dug + - eaten + - fallen + - fed + - felt + - fit + - fled + - flown + - flung + - forbidden + - foregone + - forgiven + - forgotten + - forsaken + - fought + - found + - frozen + - given + - gone + - gotten + - ground + - grown + - heard + - held + - hidden + - hit + - hung + - hurt + - kept + - knelt + - knit + - known + - laid + - lain + - leapt + - learnt + - led + - left + - lent + - let + - lighted + - lost + - made + - meant + - met + - misspelt + - mistaken + - mown + - overcome + - overdone + - overtaken + - overthrown + - paid + - pled + - proven + - put + - quit + - read + - rid + - ridden + - risen + - run + - rung + - said + - sat + - sawn + - seen + - sent + - set + - sewn + - shaken + - shaven + - shed + - shod + - shone + - shorn + - shot + - shown + - shrunk + - shut + - slain + - slept + - slid + - slit + - slung + - smitten + - sold + - sought + - sown + - sped + - spent + - spilt + - spit + - split + - spoken + - spread + - sprung + - spun + - stolen + - stood + - stridden + - striven + - struck + - strung + - stuck + - stung + - stunk + - sung + - sunk + - swept + - swollen + - sworn + - swum + - swung + - taken + - taught + - thought + - thrived + - thrown + - thrust + - told + - torn + - trodden + - understood + - upheld + - upset + - wed + - wept + - withheld + - withstood + - woken + - won + - worn + - wound + - woven + - written + - wrung diff --git a/2026R1/chemkin_26-r1/styles/Google/Periods.yml b/2026R1/chemkin_26-r1/styles/Google/Periods.yml new file mode 100644 index 0000000000..d24a6a6c03 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Periods.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Don't use periods with acronyms or initialisms such as '%s'." +link: 'https://developers.google.com/style/abbreviations' +level: error +nonword: true +tokens: + - '\b(?:[A-Z]\.){3,}' diff --git a/2026R1/chemkin_26-r1/styles/Google/Quotes.yml b/2026R1/chemkin_26-r1/styles/Google/Quotes.yml new file mode 100644 index 0000000000..3cb6f1abd1 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Quotes.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Commas and periods go inside quotation marks." +link: 'https://developers.google.com/style/quotation-marks' +level: error +nonword: true +tokens: + - '"[^"]+"[.,?]' diff --git a/2026R1/chemkin_26-r1/styles/Google/Ranges.yml b/2026R1/chemkin_26-r1/styles/Google/Ranges.yml new file mode 100644 index 0000000000..3ec045e777 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Ranges.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Don't add words such as 'from' or 'between' to describe a range of numbers." +link: 'https://developers.google.com/style/hyphens' +nonword: true +level: warning +tokens: + - '(?:from|between)\s\d+\s?-\s?\d+' diff --git a/2026R1/chemkin_26-r1/styles/Google/Semicolons.yml b/2026R1/chemkin_26-r1/styles/Google/Semicolons.yml new file mode 100644 index 0000000000..bb8b85b420 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Semicolons.yml @@ -0,0 +1,8 @@ +extends: existence +message: "Use semicolons judiciously." +link: 'https://developers.google.com/style/semicolons' +nonword: true +scope: sentence +level: suggestion +tokens: + - ';' diff --git a/2026R1/chemkin_26-r1/styles/Google/Slang.yml b/2026R1/chemkin_26-r1/styles/Google/Slang.yml new file mode 100644 index 0000000000..63f4c248a8 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Slang.yml @@ -0,0 +1,11 @@ +extends: existence +message: "Don't use internet slang abbreviations such as '%s'." +link: 'https://developers.google.com/style/abbreviations' +ignorecase: true +level: error +tokens: + - 'tl;dr' + - ymmv + - rtfm + - imo + - fwiw diff --git a/2026R1/chemkin_26-r1/styles/Google/Spacing.yml b/2026R1/chemkin_26-r1/styles/Google/Spacing.yml new file mode 100644 index 0000000000..66e45a6b72 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Spacing.yml @@ -0,0 +1,10 @@ +extends: existence +message: "'%s' should have one space." +link: 'https://developers.google.com/style/sentence-spacing' +level: error +nonword: true +action: + name: remove +tokens: + - '[a-z][.?!] {2,}[A-Z]' + - '[a-z][.?!][A-Z]' diff --git a/2026R1/chemkin_26-r1/styles/Google/Spelling.yml b/2026R1/chemkin_26-r1/styles/Google/Spelling.yml new file mode 100644 index 0000000000..527ac07d31 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Spelling.yml @@ -0,0 +1,10 @@ +extends: existence +message: "In general, use American spelling instead of '%s'." +link: 'https://developers.google.com/style/spelling' +ignorecase: true +level: warning +tokens: + - '(?:\w+)nised?' + - 'colour' + - 'labour' + - 'centre' diff --git a/2026R1/chemkin_26-r1/styles/Google/Units.yml b/2026R1/chemkin_26-r1/styles/Google/Units.yml new file mode 100644 index 0000000000..53522ab2de --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Units.yml @@ -0,0 +1,8 @@ +extends: existence +message: "Put a nonbreaking space between the number and the unit in '%s'." +link: "https://developers.google.com/style/units-of-measure" +nonword: true +level: error +tokens: + - \b\d+(?:B|kB|MB|GB|TB) + - \b\d+(?:ns|ms|s|min|h|d) diff --git a/2026R1/chemkin_26-r1/styles/Google/We.yml b/2026R1/chemkin_26-r1/styles/Google/We.yml new file mode 100644 index 0000000000..c7ac7d3622 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/We.yml @@ -0,0 +1,11 @@ +extends: existence +message: "Try to avoid using first-person plural like '%s'." +link: 'https://developers.google.com/style/pronouns#personal-pronouns' +level: warning +ignorecase: true +tokens: + - we + - we'(?:ve|re) + - ours? + - us + - let's diff --git a/2026R1/chemkin_26-r1/styles/Google/Will.yml b/2026R1/chemkin_26-r1/styles/Google/Will.yml new file mode 100644 index 0000000000..128a918362 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/Will.yml @@ -0,0 +1,7 @@ +extends: existence +message: "Avoid using '%s'." +link: 'https://developers.google.com/style/tense' +ignorecase: true +level: warning +tokens: + - will diff --git a/2026R1/chemkin_26-r1/styles/Google/WordList.yml b/2026R1/chemkin_26-r1/styles/Google/WordList.yml new file mode 100644 index 0000000000..b3c6a403c0 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/WordList.yml @@ -0,0 +1,80 @@ +extends: substitution +message: "Use '%s' instead of '%s'." +link: "https://developers.google.com/style/word-list" +level: warning +ignorecase: false +action: + name: replace +swap: + "(?:API Console|dev|developer) key": API key + "(?:cell ?phone|smart ?phone)": phone|mobile phone + "(?:dev|developer|APIs) console": API console + "(?:e-mail|Email|E-mail)": email + "(?:file ?path|path ?name)": path + "(?:kill|terminate|abort)": stop|exit|cancel|end + "(?:OAuth ?2|Oauth)": OAuth 2.0 + "(?:ok|Okay)": OK|okay + "(?:WiFi|wifi)": Wi-Fi + '[\.]+apk': APK + '3\-D': 3D + 'Google (?:I\-O|IO)': Google I/O + "tap (?:&|and) hold": touch & hold + "un(?:check|select)": clear + above: preceding + account name: username + action bar: app bar + admin: administrator + Ajax: AJAX + a\.k\.a|aka: or|also known as + Android device: Android-powered device + android: Android + API explorer: APIs Explorer + application: app + approx\.: approximately + authN: authentication + authZ: authorization + autoupdate: automatically update + cellular data: mobile data + cellular network: mobile network + chapter: documents|pages|sections + check box: checkbox + CLI: command-line tool + click on: click|click in + Cloud: Google Cloud Platform|GCP + Container Engine: Kubernetes Engine + content type: media type + curated roles: predefined roles + data are: data is + Developers Console: Google API Console|API Console + disabled?: turn off|off + ephemeral IP address: ephemeral external IP address + fewer data: less data + file name: filename + firewalls: firewall rules + functionality: capability|feature + Google account: Google Account + Google accounts: Google Accounts + Googling: search with Google + grayed-out: unavailable + HTTPs: HTTPS + in order to: to + ingest: import|load + k8s: Kubernetes + long press: touch & hold + network IP address: internal IP address + omnibox: address bar + open-source: open source + overview screen: recents screen + regex: regular expression + SHA1: SHA-1|HAS-SHA1 + sign into: sign in to + sign-?on: single sign-on + static IP address: static external IP address + stylesheet: style sheet + synch: sync + tablename: table name + tablet: device + touch: tap + url: URL + vs\.: versus + World Wide Web: web diff --git a/2026R1/chemkin_26-r1/styles/Google/meta.json b/2026R1/chemkin_26-r1/styles/Google/meta.json new file mode 100644 index 0000000000..a5da2a8480 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/Google/meta.json @@ -0,0 +1,4 @@ +{ + "feed": "https://github.com/errata-ai/Google/releases.atom", + "vale_version": ">=1.0.0" +} diff --git a/2026R1/chemkin_26-r1/styles/Google/vocab.txt b/2026R1/chemkin_26-r1/styles/Google/vocab.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/2026R1/chemkin_26-r1/styles/config/vocabularies/ansys/accept.txt b/2026R1/chemkin_26-r1/styles/config/vocabularies/ansys/accept.txt new file mode 100644 index 0000000000..b5358db6b6 --- /dev/null +++ b/2026R1/chemkin_26-r1/styles/config/vocabularies/ansys/accept.txt @@ -0,0 +1,6 @@ +Ansys +ANSYS +Chemkin +substring +substrings +th \ No newline at end of file diff --git a/2026R1/chemkin_26-r1/styles/config/vocabularies/ansys/reject.txt b/2026R1/chemkin_26-r1/styles/config/vocabularies/ansys/reject.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/2026R1/chemkin_26-r1/toc.yml b/2026R1/chemkin_26-r1/toc.yml new file mode 100644 index 0000000000..59f8010471 --- /dev/null +++ b/2026R1/chemkin_26-r1/toc.yml @@ -0,0 +1,5 @@ +- name: Articles + href: articles/ +- name: Api Documentation + href: api/ + homepage: api/index.md