On the composition dependence of thermodynamic, dynamic and dielectric properties of water-dimethyl sulfoxide model mixtures. NPT molecular dynamics simulation results

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• 作者：Jure Gujt^a ; Ernesto Cá ; zares Vargas^b ; Laszlo Pusztai^c ; Orest Pizio^b ; ^{oapizio@gmail.com}
• 关键词：Water models ; Dimethyl sulfoxide models ; Thermodynamic properties ; Self-diffusion coefficient ; Dielectric constant ; Molecular dynamics
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：228
• 期：Complete
• 页码：71-80
• 全文大小：2329 K
• 卷排序：228

文摘

DMSO-water mixtures are studied by NPT molecular dynamics simulations. Three united atom DMSO (P1, P2, OPLS) models with SPC-E are applied. P1-SPC-E is the best for mixtures density on composition. OPLS-UA-SPC-E is good for the self-diffusion coefficients of species. Deviation from ideality of the dielectric constant on composition is not satisfactory.