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Surface chemkin: A general formalism and software for analyzing heterogeneous chemical kinetics at a gas‐surface interface
Author(s) -
Coltrin Michael E.,
Kee Robert J.,
Rupley Fran M.
Publication year - 1991
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550231205
Subject(s) - chemkin , formalism (music) , chemistry , kinetics , kinetic energy , fortran , gas phase , conservation of mass , chemical kinetics , chemical reaction , chemical physics , potential energy surface , law of mass action , reaction rate , surface energy , thermodynamics , classical mechanics , molecule , organic chemistry , physics , art , musical , catalysis , computer science , visual arts , combustion , operating system
This article describes a general kinetic formalism for treating the details of heterogeneous reactions at a gas‐solid interface. We develop a nomenclature for treating reactions between the gas phase and surface species residing on any number of surface site types and bulk‐phase species residing in bulk‐phase mixtures or in pure bulk phases. The rate of progress of surface reactions follows the law of mass‐action. We discuss the relationship between macroscopic conservation laws for mass and energy and the microscopic surface reaction rates as they might appear in boundary conditions for a chemically reacting flow. The formalism developed has been implemented in a general package of Fortran computer codes for the evaluation of complex surface‐reaction kinetics called Surface Chemkin.