5.6. Information about Surface Reactions

Table 5.5: Information about Surface Reactions Subroutines

Subroutine

Description

SUBROUTINE SKABE (ISKWRK, RSKWRK, RA, RB, RE, ISTFL)

Returns the Arrhenius coefficients or the sticking coefficients of the surface reactions, and integer flags to indicate the type of the coefficients.

SUBROUTINE SKFLGS (IR, ISKWRK, NRPP, IREV, ISTFL, ICOV, IMOTZ, IEDP, IBHM, IORD, IYLD)

Returns several integer flags describing surface reaction IR.

SUBROUTINE SKIBHM (IR, ISKWRK, IBMFL)

Returns an integer flag to indicate whether reaction IR uses Bohm coefficients.

SUBROUTINE SKICOV (IR, NDIM, ISKWRK, RSKWRK, NCOVI, KCOVI, CPARI)

Returns the coverage species index numbers and their coverage parameters for reaction IR.

SUBROUTINE SKIENR (IR, ISKWRK, SKWRK, IENRFL, IEION, PEDEP)

Returns an integer flag to indicate if reaction IR is ion-energy-dependent, and if so, formulation-specific parameters.

SUBROUTINE SKINU (IS, NDIM, ISKWRK, RSKWRK, NSPEC, KI, NU)

Returns the number of species in a surface reaction, and the species indices and stoichiometric coefficients.

SUBROUTINE SKIORD (IDIM, KDIM, ISKWRK, RSKWRK, NFORD, IFORD, FORD, NRORD, IRORD, RORD)

Returns the number and indices of surface reactions with modified species orders, and the order values for the species in the surface mechanism.

SUBROUTINE SKIREV (IR, ISKWRK, RSKWRK, 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 surface reaction IR, if it was explicitly assigned in the Surface Kinetics Pre-processor. If reverse Arrhenius values were not explicitly assigned, RAR, RBR and RER will be zero.

SUBROUTINE SKIRNU (IDIM, NDIM, ISKWRK, RSKWRK, NIRNU, IRNU, NSPEC, KI, RNU)

Returns the number and indices of surface reactions with real stoichiometric coefficients, number of species in the reactions, and the species indices and coefficients;

SUBROUTINE SKISTK (IR, ISKWRK, ISTFL)

Returns an integer flag to indicate whether reaction IR uses sticking coefficients.

SUBROUTINE SKIUQ (ISKWRK, 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 SKIYLD (IR, ISKWRK, RSKWRK, IYLD, IYION, KYLD, PYLD)

Returns an integer flag to indicate whether reaction IR has yield-modified species, the species index of its ion, yield-modify flags for its reactants and products, and parameters for the yield expression.

SUBROUTINE SKKION (ISKWRK, KELECT, KKION, KION)

Returns the species number of the electron, the number of positive ions in the gas-phase, and an array of species number for each positive ion

SUBROUTINE SKKUW (ISKWRK, 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 SKNCON (ISKWRK, RSKWRK, NCON)

Returns the total number of surface reactions which do not conserve sites of the phases.

SUBROUTINE SKNU (IDIM, ISKWRK, RSKWRK, KSTOIC, NSTOIC)

Returns the stoichiometric coefficients of the species and the net change in phases for all of the surface reactions in a mechanism.

SUBROUTINE SKNUF (IDIM, ISKWRK, KSTOIF)

Returns the stoichiometric coefficients of the species for all reactants in all surface reactions in a mechanism. (note - reactants only! - they will all be negative)

SUBROUTINE SKRAEX (IR, ISKWRK, RSKWRK, RA)

Returns the Pre-exponential rate constant (or sticking coefficient) of the IRth reaction, or changes its value, depending on the sign of IR.

SUBROUTINE SKRDEX (IR, ISKWRK, RSKWRK, RD)

Returns the perturbation factor of the IRth reaction, or changes its value, depending on the sign of IR.

SUBROUTINE SKRPAR (ISKWRK, RSKWRK, ENRGI)

Allows the user to input auxiliary reaction-rate parameters for special types of reactions. The first parameter is the species (ion) directed energy for ion-energy-dependent reactions.

SUBROUTINE SKSYMR (IR, LOUT, ISKWRK, RSKWRK, CSKWRK, LT, RNAM, KERR)

Returns the character string representation of reaction IR.