{"title":"在动力学模拟中利用龙格-库塔方法的一个简单算法与给定的机制方案相关联:KINARBER程序","authors":"A. Bertrand, M. Arbelot ∗, M. Chanon","doi":"10.1016/0898-5529(89)90044-4","DOIUrl":null,"url":null,"abstract":"<div><p>KINARBER is a program for kinetic simulation, able to numerically simulate the kinetic behaviour of any chemical mechanism. Working on IBM PC or compatible and highly convivial, it only needs as input the mechanism in chemical language and the supposed rate constants for every elementary step. It gives in tabular or graphical forms the evolution of reagents and products as a function of time. It is based on the Runge-Kutta numerical integration method.<sup>1</sup> We include a C-language version in source and executable and describe in detail its structure and the directions for using it. Its utility is illustrated by studying some problems raised by free radical clock reactions.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 3","pages":"Pages 153-165"},"PeriodicalIF":0.0000,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90044-4","citationCount":"1","resultStr":"{\"title\":\"A simple algorithm for exploitation of the Runge-Kutta method in kinetics simulations associated with a given mechanistic scheme: the KINARBER program\",\"authors\":\"A. Bertrand, M. Arbelot ∗, M. Chanon\",\"doi\":\"10.1016/0898-5529(89)90044-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>KINARBER is a program for kinetic simulation, able to numerically simulate the kinetic behaviour of any chemical mechanism. Working on IBM PC or compatible and highly convivial, it only needs as input the mechanism in chemical language and the supposed rate constants for every elementary step. It gives in tabular or graphical forms the evolution of reagents and products as a function of time. It is based on the Runge-Kutta numerical integration method.<sup>1</sup> We include a C-language version in source and executable and describe in detail its structure and the directions for using it. Its utility is illustrated by studying some problems raised by free radical clock reactions.</p></div>\",\"PeriodicalId\":101214,\"journal\":{\"name\":\"Tetrahedron Computer Methodology\",\"volume\":\"2 3\",\"pages\":\"Pages 153-165\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1989-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0898-5529(89)90044-4\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Tetrahedron Computer Methodology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0898552989900444\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tetrahedron Computer Methodology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0898552989900444","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
A simple algorithm for exploitation of the Runge-Kutta method in kinetics simulations associated with a given mechanistic scheme: the KINARBER program
KINARBER is a program for kinetic simulation, able to numerically simulate the kinetic behaviour of any chemical mechanism. Working on IBM PC or compatible and highly convivial, it only needs as input the mechanism in chemical language and the supposed rate constants for every elementary step. It gives in tabular or graphical forms the evolution of reagents and products as a function of time. It is based on the Runge-Kutta numerical integration method.1 We include a C-language version in source and executable and describe in detail its structure and the directions for using it. Its utility is illustrated by studying some problems raised by free radical clock reactions.
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