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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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