作者
Daniel Borgis, Sohvi Luukkonen, Luc Belloni, Guillaume Jeanmairet
发表日期
2020/7/10
期刊
The Journal of Physical Chemistry B
卷号
124
期号
31
页码范围
6885-6893
出版商
American Chemical Society
简介
Computer simulations have been fundamental in understanding the fine details of hydrophobic solvation and hydrophobic interactions. Alternative approaches based on liquid-state theories have been proposed, but are not yet at the same degree of completeness and accuracy. In this vein, a classical, molecular density functional theory approach to hydrophobic solvation is introduced. The lowest, second-order approximation of the theory, equivalent to the hypernetted chain approximation in integral equations, fails in describing correctly cavitation free-energies. It is corrected here by two simple, angular-independent, so-called bridge functionals; they are parameter-free in the sense that all variables can be fixed unambiguously from the water bulk properties, including pressure, isothermal compressibility, and liquid–gas surface tension. A hard-sphere bridge functional, based on the known functional of a reference …
引用总数
2020202120222023202416841
学术搜索中的文章