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

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Sandia National Labs., Albuquerque, NM (US); Sandia National Labs., Livermore, CA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
756049
Report Number(s):
SAND2000-1202
TRN: AH200021%%108
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 1 May 2000
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; CHEMICAL REACTION KINETICS; S CODES; DOCUMENTATION; MANUALS; HETEROGENEOUS EFFECTS; CHEMICAL REACTIONS; GASES; SURFACES; KINETIC EQUATIONS

Citation Formats

COLTRIN,MICHAEL E., WIXOM,RYAN R., and DANDY,DAVID S. Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics. United States: N. p., 2000. Web. doi:10.2172/756049.
COLTRIN,MICHAEL E., WIXOM,RYAN R., & DANDY,DAVID S. Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics. United States. doi:10.2172/756049.
COLTRIN,MICHAEL E., WIXOM,RYAN R., and DANDY,DAVID S. Mon . "Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics". United States. doi:10.2172/756049. https://www.osti.gov/servlets/purl/756049.
@article{osti_756049,
title = {Surfkin: A program to solve transient and steady state heterogeneous reaction kinetics},
author = {COLTRIN,MICHAEL E. and WIXOM,RYAN R. and DANDY,DAVID S.},
abstractNote = {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.},
doi = {10.2172/756049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {5}
}