chemkin surface reaction mechanisms file (Ansys-CHEMKIN-pro input surface reaction mechanisms)
1. The file contains surface active sites (phase), the surface component, solid phase component, solid phase, thermodynamic data, the reaction mechanism;
2. sequence: name of the substance, the active bits, the solid-phase data, thermodynamic data, response data, End ;
3. All of the components of the reaction are required to participate in pre-defined and consistent with the thermodynamic database name;
4. define materials: In MATERIAL beginning of the name of the material END End;
MATERIAL WAFER
SITE/POLY/ SDEN/2.25e-9/
SI(S) SICL(S) SICL2(S) SICL3(S)
END
BULK SI(B)/2.33/
REACTIONS MWOFF
CL + SI(S) => SICL(S) 1.0 0.0 0.0
STICK
E + CL2+ + 2SI(S) => 2SICL(S) 0.4 0.0 0.0
BOHM
E + CL+ + SICL3(S) + SI(B) => SICL4 + SI(S) 0.50 0.0 0.0
BOHM
ENRGDEP/1. 0.5 1.0/ UNITS/EVOLT/
E + CL+ + #SICL3(S) + #SI(B) + SICL(S) &
=> SICL2(S) + #SICL2 + #SICL(S) 0.50 0.0 0.0
BOHM
YIELD/0.0712 1.21 0.5 1.0/ UNITS/EVOLT/
! /A Eth[eV] a b / for #=A(Ei^a-Eth^a)^b
END
MATERIAL WALL
SITE/METAL/ SDEN/2.25E-9/
AL(S) ALCL(S)
END
REACTIONS MWOFF
CL+ + E => CL 0.6 0.0 0.0
BOHM
CL + AL(S) => ALCL(S) 1.0 0.0 0.0
STICK
END
The active site of the data: In SITE begin SITE name (may be omitted) SDEN (standard state density mole / cm & lt 2 ), SITE name and not the name of the component and the gas and the same solid-phase component, the component with the naming rules gaseous components rule. With the END end.
6. The solid phase data: In BULK begin, / BULK name (optional) / , the solid phase component, solid phase density ( G / cm & lt . 3 ) (if not the density, available -1 place)
BULK / GA_RICH / GA2AS(1)/3.0/ GA3AS(1)/3.0/ END
!an END statement is optional
BULK / GA_RICH /
GA2AS (1) /3.0/
GA3AS (1) /3.0/
GA2AS(1)/2.0/ !THIS NAME IS A DUPLICATE AND WILL BE IGNORED
BULK AS(B) !BULK PHASE WITH NO NAME SUPPLIED
!ONLY ONE BULK SPECIES AND NO DENSITY SUPPLIED
END
7. The thermodynamic data: for equilibrium calculations, in the absence of a component of the thermodynamic data, may be semi-empirical formula, or defined as an irreversible reaction, instead of the virtual definition data;
8. Reaction mechanism: default many rules with a gas phase reaction, such as unit, like reactive form.
9. Special Keywords:
ATM, BAT, PASCALS, TOR: pressure unit
Cal / mole, EVOLTS, JOULES / mole, KCAL / mole KEVLINS KJOULES / mole: Hey 单位
DYNES: Ai units dyne / cm2
MOLECULES, MOLES: Ai unit
MWOFF, Samwon : closed or open Motz-Wise amendment
NONCON: allows the use of non-conservation of active site
SITEFR: Ai units of 1 / sec
USRPROD : User-defined
10. The reaction data: no longer than 80 characters, the line links with '&' character like rules.
11. Special Keywords:
BOHM : ion Bohm speed limit
CL+ + E => CL 0.4 0.0 0.0
BOHM
The COV : covering dependent response
O(S) +O(S) =>Pt(S) +Pt(S) +O2 3.700E+23 0.0 213.0
COV / O (S) 0.0 0.0 -93.3 /! NKI name Uki eki
DCOL : the reaction rate is proportional to the frequency of collision
A1 + 8H (se) => 5H (se) + 6C (B) + 3open (se) + 4H2 + H 0.1 0.0 0.0
FORD / H (see) 2.0 /
DCOL/2.46E-8/
STICK
The DUP : repeat the definition of the reaction, a gas phase reaction with
ENRGDEP : ionization energy dependent response Ion-energy Dependent Rates
E + CL+ + SICL3(S) + SI(B) => SICL4 + SI(S) 0.50 0.0 0.
BOHM
ENRGDEP/1. 0.5 1.0/ UNITS/EVOLT/
FORD, RORD : reaction order, with the gas phase reaction
The LANG : the Langmuir-Hinshelwood reaction parameters ( K ^ T = A * B * exp (-H / RT) )
C6H5CH3 + H2 => C6H6 + CH4 2.507E-8 0.0 0.0 ! rate at 600C
LANG / C6H6 1.26 0.0 0.0 1.0 / ! Name A b H the reaction stages
LANG / C6H5CH3 1.01 0.0 0.0 1.0 /
LHDE /1/
LHNU / C6H5CH3 /
LHPR /atm/
LHDE Langmuir-Hinshelwood denominator index parameter Default 2
LHNU allowed LANG calculate the equilibrium constant
LHPR allowed at a given pressure unit LANG calculate the equilibrium constant
NUCL reaction rate with the rate expression nucleation reaction Calculation
2A4 => 32C(B) + 20 H(se) + 28.72 open(se) 1.0E10 0.5 0.0
NUCL
REV reverse reaction constant, with the gas phase reaction
STICK : viscosity coefficient, defined as the constant is replaced abc
A1 + 8H (se) => 5H (se) + 6C (B) + 3open (se) + 4H2 + H 0.1 0.0 0.0
FORD / H (see) 2.0 /
DCOL/2.46E-8/
STICK
The UNITS : Modify a single unit, with the gas phase reaction
USRPROG : User-defined
YIELD： Ion-energy-dependent Yield
CF3+ + E + #WSIO2(B) => #SIO2 + CF3 0.33 0.0 0.0
BOHM !
YIELD /0.01 20. 0.5 1.0/ UNITS/EVOLTS/
Usage: # annotation component 4 coefficients
Some domestic software companies to provide this training, such as: