Effects of trimethylamine-N-oxide (TMAO) on aqueous N-methylacetamide solution: A comparison of different force fields of TMAO

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• 作者：Apramita Chand ; Pragin Chettiyankandy ; Subrat Kumar Pattanayak ; Snehasis Chowdhuri ; ^{snehasis@iitbbs.ac.in}
• 关键词：Aqueous NMA-TMAO solution ; Hydrogen-bond lifetime ; Structural relaxation times ; Self-diffusion coefficients ; Orientational relaxation times
• 刊名：Journal of Molecular Liquids
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：225
• 期：Complete
• 页码：926-935
• 全文大小：1747 K
• 卷排序：225

文摘

Comparison of TMAO force-fields of Kast, Garcia and Netz Water structure, g(r) is unaffected by TMAO parameters. In solution, Netz and Garcia's model of TMAO prefers TMAO·3H2O complex. Netz's model of TMAO shows larger lifetime of OTMAO…HW hydrogen bond. Translational and rotational dynamics resembles for Kast and Garcia's model.