Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

被引:16
|
作者
Lei, Huan [1 ]
Mundy, Christopher J. [1 ]
Schenter, Gregory K. [1 ]
Voulgarakis, Nikolaos K. [2 ]
机构
[1] Pacific NW Natl Lab, Richland, WA 99352 USA
[2] Washington State Univ, Dept Math, Richland, WA 99372 USA
来源
JOURNAL OF CHEMICAL PHYSICS | 2015年 / 142卷 / 19期
基金
美国国家科学基金会;
关键词
HYDROPHOBIC INTERACTIONS; BOLTZMANN EQUATION; GENERAL FORMALISM; COMPLEX FLUIDS; LENGTH SCALES; THERMODYNAMICS; FLOWS; FLUCTUATIONS; INTERFACES; SURFACES;
D O I
10.1063/1.4921222
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
Thermal fluctuation and hydrophobicity are two hallmarks of fluid hydrodynamics on the nano-scale. It is a challenge to consistently couple the small length and time scale phenomena associated with molecular interaction with larger scale phenomena. The development of this consistency is the essence of mesoscale science. In this study, we use a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena associated with density fluctuations and hydrophobicity. We show consistency in the fluctuation spectrum across scales. In doing so, it is necessary to account for finite fluid particle size. Furthermore, we demonstrate that the present model can capture the void probability and solvation free energy of nonpolar hard particles of different sizes. The present fluid model is well suited for an understanding of emergent phenomena in nano-scale fluid systems. (C) 2015 AIP Publishing LLC.
引用
收藏
页数:9
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