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Title: Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

Abstract

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 develop a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena of 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 of the void probability and solvation free energy of apolar particles of different sizes. The present fluid model is well suited for a understanding emergent phenomena in nano-scale fluid systems.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1203871
Report Number(s):
PNNL-SA-108020
KC0301020; KJ0401000
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics, 142(19):194504
Additional Journal Information:
Journal Name: Journal of Chemical Physics, 142(19):194504
Country of Publication:
United States
Language:
English
Subject:
particle based model; hydrophobicity; nanoscale hydrodynamics

Citation Formats

Lei, Huan, Mundy, Christopher J., Schenter, Gregory K., and Voulgarakis, Nikolaos. Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics. United States: N. p., 2015. Web. doi:10.1063/1.4921222.
Lei, Huan, Mundy, Christopher J., Schenter, Gregory K., & Voulgarakis, Nikolaos. Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics. United States. doi:10.1063/1.4921222.
Lei, Huan, Mundy, Christopher J., Schenter, Gregory K., and Voulgarakis, Nikolaos. Thu . "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics". United States. doi:10.1063/1.4921222.
@article{osti_1203871,
title = {Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics},
author = {Lei, Huan and Mundy, Christopher J. and Schenter, Gregory K. and Voulgarakis, Nikolaos},
abstractNote = {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 develop a nanoscale fluid model based on smoothed dissipative particle dynamics that accounts for the phenomena of 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 of the void probability and solvation free energy of apolar particles of different sizes. The present fluid model is well suited for a understanding emergent phenomena in nano-scale fluid systems.},
doi = {10.1063/1.4921222},
journal = {Journal of Chemical Physics, 142(19):194504},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {5}
}