{"title":"Modeling of the phase equilibria of polyisobutylene in diisobutylketone with molecular mechanics","authors":"S.Ó Jónsdóttir , W.J Welsh","doi":"10.1016/S1089-3156(99)00065-3","DOIUrl":null,"url":null,"abstract":"<div><p><span>A method of calculating interaction parameters used in phase equilibrium calculations has been extended for predicting solvent activities of polymer solutions. A pair of interaction parameters are determined by calculating interaction energies between all pairs of molecules in the solution of interest with a molecular mechanics method known as the consistent force field (CFF). The conformational space of a pair of molecules is sampled with a Monte Carlo algorithm followed by </span>energy minimizations. In this paper, the method is used to calculate interaction parameters and solvent activities for the diisobutylketone/polyisobutylene system, using 2,2,4-trimethylpentane as a model compound for the polymer molecule.</p></div>","PeriodicalId":100309,"journal":{"name":"Computational and Theoretical Polymer Science","volume":"10 1","pages":"Pages 125-131"},"PeriodicalIF":0.0000,"publicationDate":"2000-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1089-3156(99)00065-3","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Polymer Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1089315699000653","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 2
Abstract
A method of calculating interaction parameters used in phase equilibrium calculations has been extended for predicting solvent activities of polymer solutions. A pair of interaction parameters are determined by calculating interaction energies between all pairs of molecules in the solution of interest with a molecular mechanics method known as the consistent force field (CFF). The conformational space of a pair of molecules is sampled with a Monte Carlo algorithm followed by energy minimizations. In this paper, the method is used to calculate interaction parameters and solvent activities for the diisobutylketone/polyisobutylene system, using 2,2,4-trimethylpentane as a model compound for the polymer molecule.
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