{"title":"水中PEO磺酸阴离子的分子动力学模拟","authors":"J. Ennari, I. Neelov, F. Sundholm","doi":"10.1016/S1089-3156(00)00006-4","DOIUrl":null,"url":null,"abstract":"<div><p><span><span>Atomistic molecular modeling has been used to study the sulfonic acid anion of poly(ethylene oxide) (PEO sulfonic acid anion) in vacuum and a </span>polymer electrolyte<span> system consisting of the PEO sulfonic acid anion in water. The vibrational spectra of the molecules were simulated by the local mode method and found to be in good agreement with the experimental IR and Raman spectra. The structure of PEO sulfonic acid anion was studied in vacuum and water and compared to the structure of an isolated PEO sulfonic acid in vacuum. The simulated value for the root mean square end-to-end distance for the PEO sulfonic acid anion was 22</span></span> <!-->Å in vacuum and 12<!--> <span>Å in water. The root mean square radius of gyration of the PEO sulfonic acid anion was 8.4</span> <!-->Å in vacuum and 5.6<!--> <!-->Å in water. The PEO sulfonic acid anion was randomly coiled in water and in an extended shape in vacuum.</p></div>","PeriodicalId":100309,"journal":{"name":"Computational and Theoretical Polymer Science","volume":"10 5","pages":"Pages 403-410"},"PeriodicalIF":0.0000,"publicationDate":"2000-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S1089-3156(00)00006-4","citationCount":"37","resultStr":"{\"title\":\"Molecular dynamics simulation of the PEO sulfonic acid anion in water\",\"authors\":\"J. Ennari, I. Neelov, F. Sundholm\",\"doi\":\"10.1016/S1089-3156(00)00006-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><span><span>Atomistic molecular modeling has been used to study the sulfonic acid anion of poly(ethylene oxide) (PEO sulfonic acid anion) in vacuum and a </span>polymer electrolyte<span> system consisting of the PEO sulfonic acid anion in water. The vibrational spectra of the molecules were simulated by the local mode method and found to be in good agreement with the experimental IR and Raman spectra. The structure of PEO sulfonic acid anion was studied in vacuum and water and compared to the structure of an isolated PEO sulfonic acid in vacuum. The simulated value for the root mean square end-to-end distance for the PEO sulfonic acid anion was 22</span></span> <!-->Å in vacuum and 12<!--> <span>Å in water. The root mean square radius of gyration of the PEO sulfonic acid anion was 8.4</span> <!-->Å in vacuum and 5.6<!--> <!-->Å in water. The PEO sulfonic acid anion was randomly coiled in water and in an extended shape in vacuum.</p></div>\",\"PeriodicalId\":100309,\"journal\":{\"name\":\"Computational and Theoretical Polymer Science\",\"volume\":\"10 5\",\"pages\":\"Pages 403-410\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2000-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S1089-3156(00)00006-4\",\"citationCount\":\"37\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational and Theoretical Polymer Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1089315600000064\",\"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/S1089315600000064","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular dynamics simulation of the PEO sulfonic acid anion in water
Atomistic molecular modeling has been used to study the sulfonic acid anion of poly(ethylene oxide) (PEO sulfonic acid anion) in vacuum and a polymer electrolyte system consisting of the PEO sulfonic acid anion in water. The vibrational spectra of the molecules were simulated by the local mode method and found to be in good agreement with the experimental IR and Raman spectra. The structure of PEO sulfonic acid anion was studied in vacuum and water and compared to the structure of an isolated PEO sulfonic acid in vacuum. The simulated value for the root mean square end-to-end distance for the PEO sulfonic acid anion was 22 Å in vacuum and 12 Å in water. The root mean square radius of gyration of the PEO sulfonic acid anion was 8.4 Å in vacuum and 5.6 Å in water. The PEO sulfonic acid anion was randomly coiled in water and in an extended shape in vacuum.
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