Resolving solvophobic interactions inferred from experimental solvation free energies and evaluated from molecular simulations
作者： J. Wesley Barnett , Amna Bhutta , Sarah C. Bierbrier , Natalia da Silva Moura , Henry S. Ashbaugh
DOI: 10.1016/J.CPLETT.2016.11.038
关键词:
摘要: Abstract Ben-Naim estimated the solvent-mediated interaction between methanes based on experimental solvation free energy differences chemically similar hydrocarbons. Interactions were predicted to be strongest in water, dominated by characteristic entropic gains. We use molecular simulations combination with an empirical interpolation procedure that bridges interactions from outside methane’s excluded volume down overlap test Ben-Naim’s estimates. While approach captures many distinctive trends, alchemical methane and a methyl unit play non-trivial role association strength sign of enthalpic components water ethanol.
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