The application of the integral equation theory to study the hydrophobic interaction

被引：6
|
作者：
Mohoric, Tomaz [1 ]
Urbic, Tomaz [1 ]
Hribar-Lee, Barbara [1 ]
机构：
[1] Univ Ljubljana, Fac Chem & Chem Technol, SI-1000 Ljubljana, Slovenia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2014年 / 140卷 / 02期
基金：
美国国家卫生研究院;
关键词：
MOLECULAR-DYNAMICS SIMULATIONS; MONTE-CARLO-SIMULATION; HEAT-CAPACITY CHANGE; MEAN FORCE; TEMPERATURE-DEPENDENCE; FREE-ENERGY; COMPUTER-SIMULATIONS; 2-DIMENSIONAL MODEL; PRESSURE-DEPENDENCE; ANTI-COOPERATIVITY;
D O I：
10.1063/1.4858398
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：
The Wertheim's integral equation theory was tested against newly obtained Monte Carlo computer simulations to describe the potential of mean force between two hydrophobic particles. An excellent agreement was obtained between the theoretical and simulation results. Further, the Wertheim's integral equation theory with polymer Percus-Yevick closure qualitatively correctly (with respect to the experimental data) describes the solvation structure under conditions where the simulation results are difficult to obtain with good enough accuracy. (C) 2014 AIP Publishing LLC.
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页数：6
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