Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics

COLTRIN,MICHAEL E. ; WIXOM,RYAN R. ; DANDY,DAVID S.

Sandia National Laboratories

关键词: Surfaces;    Kinetic Equations;    Chemical Reactions;    99 General And Miscellaneous//Mathematics, Computing, And Information Science;    Manuals;   

DOI  :  10.2172/756049
RP-ID  :  SAND2000-1202
RP-ID  :  AC04-94AL85000
RP-ID  :  756049

美国|英语

来源: UNT Digital Library

【 摘 要 】

Heterogeneous chemical reactions occurring at a gas/surface interface are fundamental in a variety of important applications, such as combustion, catalysis, chemical vapor deposition and plasma processing. Detailed simulation of these processes may involve complex, coupled fluid flow, heat transfer, gas-phase chemistry, in addition to heterogeneous reaction chemistry. This report documents the Surfkin program, which simulates the kinetics of heterogeneous chemical reactions. The program is designed for use with the Chemkin and Surface Chemkin (heterogeneous chemistry) programs. It calculates time-dependent or steady state surface site fractions and bulk-species production/destruction rates. The surface temperature may be specified as a function of time to simulate a temperature-programmed desorption experiment, for example. This report serves as a user's manual for the program, explaining the required input and format of the output. Two detailed example problems are included to further illustrate the use of this program.