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The Journal of Chemical Physics : Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble

By Hossein Eslami, Farkhondeh Mozaffari, Jalil Moghadasi, and Florian Müller-Plathe

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Book Id: WPLBN0002169519
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 18 November 2008

Title: The Journal of Chemical Physics : Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble  
Author: Hossein Eslami, Farkhondeh Mozaffari, Jalil Moghadasi, and Florian Müller-Plathe
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Historic
Publication Date:
Publisher: American Institute of Physics

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Farkhondeh Mozaffari, Jalil Moghadasi, And Florian Müller-Plath, H. E. (n.d.). The Journal of Chemical Physics : Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble. Retrieved from http://community.worldlibrary.net/


Description
Description: A method for the simulation of fluids confined between surfaces is developed. The molecular dynamics, with coupling to an external bath, simulation method of Berendsen et al. [J. Chem. Phys. 81, 3684 (1984) ] is extended for this purpose. We keep the temperature and the parallel component of pressure fixed and change the box length in the perpendicular direction with respect to the confining surfaces to archive equilibrium. The simulation is easy to perform, especially in the case of solvation force computation. Employing this method, the simulation results on the confined Lennard-Jones and water are presented and are compared to previous grand canonical ensemble Monte Carlo and molecular dynamics simulation results. While consistent with other methods, our results show that spherical Lennard-Jones particles and water form layered structures parallel to the confining surfaces with enhanced layering with increasing pressure. Also we studied the oscillatory behaviors of solvation force and number density of confined particles as well as the stepwise variation of particle numbers as a function of separation between confining surfaces.

 

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