COMPUTING REACTION MECHANISMS AND THE KING-ALTMAN-HILL STEADY-STATE FLUXES OF REACTION PATHS FROM ELEMENTARY MECHANISTIC STEPS
作者:
MASOOD OTAROD,
JOHN HAPPEL,
期刊:
Chemical Engineering Communications
(Taylor Available online 1996)
卷期:
Volume 148-150,
issue 1
页码: 221-238
ISSN:0098-6445
年代: 1996
DOI:10.1080/00986449608936516
出版商: Taylor & Francis Group
关键词: Reaction mechanisms;King-Altman-Hill steady-state fluxes
数据来源: Taylor
摘要:
This article discusses the mechanisms of a photolytic reaction, the formation of formaldehyde in the earth's prebiotic atmosphere, and the synthesis of methanol by processing the stoichiometric matrices of their sets of elementary mechanistic steps by a computer program. For methanol synthesis, we will distinguish between unidirectional and reversible elementary mechanistic steps. These problems will be discussed in conjunction with a description of the structure of a program, CatKin, written in FORTRAN, that we have developed to compute reaction mechanisms and King-Altman-Hill's steady-state fluxes of reaction paths.
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