{"title":"水-甲烷体系界面张力的实验测量与数值模拟","authors":"B. Kvamme, T. Kuznetsova, K. Schmidt","doi":"10.1201/9780429070655-70","DOIUrl":null,"url":null,"abstract":"The interfacial tension between water and methane were estimated for a model molecular system in the NPT ensemble. We have explored the effects of the system size and long-range corrections. It has been shown that the combination of one-sited OPLS methane model and SPC/E water model yielded interfacial tension properties in good agreement with the experimental data. The results were compared to the literature data and modelled with the linear gradient theory approach.","PeriodicalId":350909,"journal":{"name":"Recent Progress in Computational Sciences and Engineering","volume":"7 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2019-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Experimental Measurements and Numerical Modelling of Interfacial Tension in Water-Methane Systems\",\"authors\":\"B. Kvamme, T. Kuznetsova, K. Schmidt\",\"doi\":\"10.1201/9780429070655-70\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The interfacial tension between water and methane were estimated for a model molecular system in the NPT ensemble. We have explored the effects of the system size and long-range corrections. It has been shown that the combination of one-sited OPLS methane model and SPC/E water model yielded interfacial tension properties in good agreement with the experimental data. The results were compared to the literature data and modelled with the linear gradient theory approach.\",\"PeriodicalId\":350909,\"journal\":{\"name\":\"Recent Progress in Computational Sciences and Engineering\",\"volume\":\"7 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Recent Progress in Computational Sciences and Engineering\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1201/9780429070655-70\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Recent Progress in Computational Sciences and Engineering","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1201/9780429070655-70","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Experimental Measurements and Numerical Modelling of Interfacial Tension in Water-Methane Systems
The interfacial tension between water and methane were estimated for a model molecular system in the NPT ensemble. We have explored the effects of the system size and long-range corrections. It has been shown that the combination of one-sited OPLS methane model and SPC/E water model yielded interfacial tension properties in good agreement with the experimental data. The results were compared to the literature data and modelled with the linear gradient theory approach.
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