{"title":"Numerical modeling of chemical reaction mechanisms","authors":"M.R. Whitbeck","doi":"10.1016/0898-5529(90)90073-H","DOIUrl":null,"url":null,"abstract":"<div><p>This paper describes a program for modeling complex chemical reaction mechanisms. The described program constructs the required differential equations from a symbolic description of the reactions and solves the equations numerically. The program can also fit the model to observed data by adjusting user selected rate constants. The rate constants are adjusted using simplex optimization to give the least-squares deviation between calculated and observed data.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1990-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(90)90073-H","citationCount":"4","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tetrahedron Computer Methodology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/089855299090073H","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 4
Abstract
This paper describes a program for modeling complex chemical reaction mechanisms. The described program constructs the required differential equations from a symbolic description of the reactions and solves the equations numerically. The program can also fit the model to observed data by adjusting user selected rate constants. The rate constants are adjusted using simplex optimization to give the least-squares deviation between calculated and observed data.
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