{"title":"氢键对聚合物非晶相的影响，由原子分子模型确定","authors":"P. Gestoso, J. Brisson","doi":"10.1016/S1089-3156(00)00022-2","DOIUrl":null,"url":null,"abstract":"<div><p>Molecular simulations of poly(vinyl phenol) were performed to study the effect of hydrogen bonds. Three conformations were constructed and their structure was validated in terms of the solubility parameter and gyration radius. Amorphousness was confirmed by calculating the X-ray pattern and pair correlation function. Isotropy of the structure was verified using the bond-orientational correlation function for backbone, phenyl rings, and O–H groups forming hydrogen bonds. Glass transition temperature was calculated using a stepwise change on temperature at constant pressure. The values were found to be comparable to experimental data and were consistent with poly(styrene) simulations published in the literature. The percentage of hydrogen bonds found in the model, 63%, was in good agreement with previous semi-quantitative evaluation by FTIR spectroscopy.</p></div>","PeriodicalId":100309,"journal":{"name":"Computational and Theoretical Polymer Science","volume":"11 4","pages":"Pages 263-271"},"PeriodicalIF":0.0000,"publicationDate":"2001-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1089-3156(00)00022-2","citationCount":"19","resultStr":"{\"title\":\"Effect of hydrogen bonds on the amorphous phase of a polymer as determined by atomistic molecular modelling\",\"authors\":\"P. Gestoso, J. Brisson\",\"doi\":\"10.1016/S1089-3156(00)00022-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Molecular simulations of poly(vinyl phenol) were performed to study the effect of hydrogen bonds. Three conformations were constructed and their structure was validated in terms of the solubility parameter and gyration radius. Amorphousness was confirmed by calculating the X-ray pattern and pair correlation function. Isotropy of the structure was verified using the bond-orientational correlation function for backbone, phenyl rings, and O–H groups forming hydrogen bonds. Glass transition temperature was calculated using a stepwise change on temperature at constant pressure. The values were found to be comparable to experimental data and were consistent with poly(styrene) simulations published in the literature. The percentage of hydrogen bonds found in the model, 63%, was in good agreement with previous semi-quantitative evaluation by FTIR spectroscopy.</p></div>\",\"PeriodicalId\":100309,\"journal\":{\"name\":\"Computational and Theoretical Polymer Science\",\"volume\":\"11 4\",\"pages\":\"Pages 263-271\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2001-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S1089-3156(00)00022-2\",\"citationCount\":\"19\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Polymer Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1089315600000222\",\"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/S1089315600000222","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Effect of hydrogen bonds on the amorphous phase of a polymer as determined by atomistic molecular modelling
Molecular simulations of poly(vinyl phenol) were performed to study the effect of hydrogen bonds. Three conformations were constructed and their structure was validated in terms of the solubility parameter and gyration radius. Amorphousness was confirmed by calculating the X-ray pattern and pair correlation function. Isotropy of the structure was verified using the bond-orientational correlation function for backbone, phenyl rings, and O–H groups forming hydrogen bonds. Glass transition temperature was calculated using a stepwise change on temperature at constant pressure. The values were found to be comparable to experimental data and were consistent with poly(styrene) simulations published in the literature. The percentage of hydrogen bonds found in the model, 63%, was in good agreement with previous semi-quantitative evaluation by FTIR spectroscopy.
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