A CHEMICAL KINETICS COMPUTER PROGRAM FOR HOMOGENEOUS AND FREE-RADICAL SYSTEMS OF REACTIONS
A CHEMICAL KINETICS COMPUTER PROGRAM FOR HOMOGENEOUS AND FREE-RADICAL SYSTEMS OF REACTIONS
复制标题
DOI：
10.1021/j100881a012
复制
发表时间：
1966-01-01
影响因子：
--
通讯作者：
SNOW, RH
中科院分区：
文献类型：
--
作者：
SNOW, RH
本文编制了一个计算机程序，用于计算任何均相反应机理的产物分布。该程序包括一个数值方法，适用于稳态假设时，一个机制，涉及中间体存在于低浓度。在这种情况下，标准计算方法失败，但稳态假设是有效的。在诱导期内，程序将直接积分法与稳态法进行比较，当两者一致时，程序切换到稳态法。该程序包括一个回归程序，以适应速率常数的实验产品分布。对氢-溴反应和乙烷热解进行了样本计算。结果与文献数据一致。
A computerprogram was developed to compute the product distribution in any homo-geneous reaction mechanism. The program includes a numerical method to apply the steady-state assumption when a mechanism involves intermediates present in low con-centrations. Under this condition standard computation methods fail, but thesteadystate'assumption is valid. During an induction period the program compares direct integration with the steady-state method, and when they agree it switches to the steadystate method. The program includes a regression procedure to fit rate constants to experimental product distributions. Sample calculations were done for the hydrogen-bromine reaction and for ethane pyrolysis. The results agreed with data from the literature.