A classical density-functional theory for describing water interfaces

被引:32
|
作者
Hughes, Jessica [1 ]
Krebs, Eric J. [1 ]
Roundy, David [1 ]
机构
[1] Oregon State Univ, Dept Phys, Corvallis, OR 97331 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2013年 / 138卷 / 02期
关键词
DIRECTIONAL ATTRACTIVE FORCES; FUNDAMENTAL-MEASURE-THEORY; ASSOCIATING FLUID THEORY; LIQUID-VAPOR INTERFACE; FREE-ENERGY MODEL; HARD-SPHERES; SURFACE-PROPERTIES; CHAIN MOLECULES; VARIABLE RANGE; BORN MODEL;
D O I
10.1063/1.4774155
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 develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the statistical associating fluid theory variable range (SAFT-VR). This functional reproduces the properties of water at both long and short length scales over a wide range of temperatures and is computationally efficient, comparable to the cost of FMT itself. We demonstrate our functional by applying it to systems composed of two hard rods, four hard rods arranged in a square, and hard spheres in water. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774155]
引用
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页数:8
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