Resolving solvophobic interactions inferred from experimental solvation free energies and evaluated from molecular simulations

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• 作者：J. Wesley Barnett^a ; Amna Bhutta^b ; Sarah C. Bierbrier^a ; Natalia da Silva Moura^a ; Henry S. Ashbaugh^a ; ^{hanka@tulane.edu}
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：62-67
• 全文大小：577 K
• 卷排序：667

文摘

Nonpolar interactions in water and ethanol over all separations are simulated. Experimental estimates under predict the interaction magnitude in both solvents. Estimates for the sign of the interaction enthalpy and entropy can be in error. Simulation/experimental differences traced to differences between -CH3 and CH4.