{"title":"定向聚对苯二甲酸乙酯力学性能的第一性原理建模","authors":"J. Zhou, T.M. Nicholson, G.R. Davies, I.M. Ward","doi":"10.1016/S1089-3156(99)00032-X","DOIUrl":null,"url":null,"abstract":"<div><p>This paper presents a procedure for simulating the anisotropic small-strain mechanical properties of oriented amorphous poly(ethylene terephthalate) (PET) starting from an atomistic level. A technique for producing oriented amorphous simulation cells of glassy PET has been developed and closely examined against related structural and property measurement data. The simulated elastic constants of these cells, derived by energy minimisation and molecular dynamics strain fluctuation methods, show encouraging agreement with experimental data.</p></div>","PeriodicalId":100309,"journal":{"name":"Computational and Theoretical Polymer Science","volume":"10 1","pages":"Pages 43-51"},"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)00032-X","citationCount":"10","resultStr":"{\"title\":\"Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate)\",\"authors\":\"J. Zhou, T.M. Nicholson, G.R. Davies, I.M. Ward\",\"doi\":\"10.1016/S1089-3156(99)00032-X\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This paper presents a procedure for simulating the anisotropic small-strain mechanical properties of oriented amorphous poly(ethylene terephthalate) (PET) starting from an atomistic level. A technique for producing oriented amorphous simulation cells of glassy PET has been developed and closely examined against related structural and property measurement data. The simulated elastic constants of these cells, derived by energy minimisation and molecular dynamics strain fluctuation methods, show encouraging agreement with experimental data.</p></div>\",\"PeriodicalId\":100309,\"journal\":{\"name\":\"Computational and Theoretical Polymer Science\",\"volume\":\"10 1\",\"pages\":\"Pages 43-51\"},\"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)00032-X\",\"citationCount\":\"10\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Polymer Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S108931569900032X\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Polymer Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S108931569900032X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Towards first-principles modelling of the mechanical properties of oriented poly(ethylene terephthalate)
This paper presents a procedure for simulating the anisotropic small-strain mechanical properties of oriented amorphous poly(ethylene terephthalate) (PET) starting from an atomistic level. A technique for producing oriented amorphous simulation cells of glassy PET has been developed and closely examined against related structural and property measurement data. The simulated elastic constants of these cells, derived by energy minimisation and molecular dynamics strain fluctuation methods, show encouraging agreement with experimental data.
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