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Kinetic rate constants determined by a digital computer
Author(s) -
Butterfield R. O.
Publication year - 1969
Publication title -
journal of the american oil chemists' society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.512
H-Index - 117
eISSN - 1558-9331
pISSN - 0003-021X
DOI - 10.1007/bf02544361
Subject(s) - digital computer , computer program , reaction rate constant , scheme (mathematics) , computer science , constant (computer programming) , reaction rate , chemistry , mathematics , mathematical analysis , physics , organic chemistry , kinetics , programming language , catalysis , computer engineering , classical mechanics
The difficulty of determining rate constants for complex reactions has been overcome with the development of a general digital computer program that can determine up to 10 rate constants in any reaction scheme which can contain as many as 10 components. A given reaction to which the experimental data are to be fit is described to the computer in a short one‐step integration subprogram, which solves the differential equations representing the scheme. Only this subprogram needs to be rewritten to change the reaction scheme. Special features of the program and length of calculations are discussed. A copper‐chromite hydrogenation of a mixture of linolenate and conjugated linoleate demonstrates what the program does and what is a typical output.