Predicting Solvation Free Energies Using Parameter-Free Solvent Models

被引：26

作者：

Misin, Maksim ^{[1
]}

Palmer, David S. ^{[2
]}

Fedorov, Maxim V. ^{[1
,3
]}

机构：

[1] Univ Strathclyde, SUPA, Dept Phys, 107 Rottenrow, Glasgow G4 0NG, Lanark, Scotland

[2] Univ Strathclyde, Dept Pure & Appl Chem, 295 Cathedral St, Glasgow G1 1XL, Lanark, Scotland

[3] Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2016年 / 120卷 / 25期

基金：

英国工程与自然科学研究理事会;

关键词：

VAPOR-LIQUID-EQUILIBRIA; CORRESPONDING STATES PRINCIPLE; DENSITY-FUNCTIONAL THEORY; HYDRATION FREE-ENERGIES; FATTY-ACID-COMPOSITION; VIRGIN OLIVE OILS; PARTITION-COEFFICIENTS; MOLECULAR-DYNAMICS; TRANSPORT-PROPERTIES; GAS;

D O I：

10.1021/acs.jpcb.6b05352

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：

We present a new approach for predicting solvation free energies in nonaqueous solvents. Utilizing the corresponding states principle, we estimate solvent Lennard-Jones parameters directly from their critical points. Combined with atomic solutes and the pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+), the model gives accurate predictions for a wide range of nonpolar solvents, including olive oil. The results, obtained without electrostatic interactions and with a very coarse-grained solvent, provide an interesting alternative to widely used and heavily parametrized models.

引用

页码：5724 / 5731

页数：8

共 77 条

[1] DETERMINATION OF OLIVE OIL-GAS AND HEXADECANE-GAS PARTITION-COEFFICIENTS, AND CALCULATION OF THE CORRESPONDING OLIVE OIL-WATER AND HEXADECANE-WATER PARTITION-COEFFICIENTS [J].