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

被引：1

作者：

Barnett, J. Wesley ^{[1
]}

Bhutta, Amna ^{[2
]}

Bierbrier, Sarah C. ^{[1
]}

Moura, Natalia da Silva ^{[1
]}

Ashbaugh, Henry S. ^{[1
]}

机构：

[1] Tulane Univ, Dept Chem & Biomol Engn, New Orleans, LA 70118 USA

[2] Rutgers State Univ, Dept Chem & Biochem Engn, Piscataway, NJ 08854 USA

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 667卷

基金：

美国国家科学基金会;

关键词：

UNITED-ATOM DESCRIPTION; HYDROPHOBIC INTERACTIONS; TRANSFERABLE POTENTIALS; PHASE-EQUILIBRIA; N-ALKANES; WATER; DYNAMICS; TEMPERATURE; METHANE; FLUIDS;

D O I：

10.1016/j.cplett.2016.11.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ben-Naim estimated the solvent-mediated interaction between methanes based on experimental solvation free energy differences between chemically similar hydrocarbons. Interactions were predicted to be strongest in water, dominated by characteristic entropic gains. We use molecular simulations in combination with an empirical interpolation procedure that bridges interactions from outside methane's excluded volume down to overlap to test Ben-Naim's estimates. While Ben-Naim's approach captures many distinctive trends, the alchemical differences between methane and a methyl unit play a nontrivial role on the predicted association strength and the sign of enthalpic and entropic components of the interaction free energy in water and ethanol. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：62 / 67

页数：6

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