Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system

Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system

Confined systems exhibit interesting properties that are applied to the fields of lubrication, adhesion and nanotechnology. The replica exchange molecular simulation method was applied to calculate the phase equilibrium points of Lennard–Jones particles in a two-dimensional confined system. The liqu...

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Main Authors: Hideo Doi, Kenji Yasuoka
Format: Article
Language:English
Published: AIP Publishing LLC 2017-05-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4984815
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spelling doaj-60cd9df5a25b404e8acd17e06d9a745f2020-11-24T22:36:44ZengAIP Publishing LLCAIP Advances2158-32262017-05-0175055018055018-910.1063/1.4984815067705ADVReplica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined systemHideo Doi0Kenji Yasuoka1Department of Chemistry and Research Center for Smart Molecules, College of Science, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, JapanDepartment of Mechanical Engineering, Keio University, Yokohama 223-8522, JapanConfined systems exhibit interesting properties that are applied to the fields of lubrication, adhesion and nanotechnology. The replica exchange molecular simulation method was applied to calculate the phase equilibrium points of Lennard–Jones particles in a two-dimensional confined system. The liquid–solid phase equilibrium points and the solid structure with a dependency of the slit width were determined and the order parameter of the solid structure was analyzed. Such confined systems are shown to be favorable for manipulation of the phase equilibrium points.http://dx.doi.org/10.1063/1.4984815
collection DOAJ
language English
format Article
sources DOAJ
author Hideo Doi
Kenji Yasuoka
spellingShingle Hideo Doi
Kenji Yasuoka
Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
AIP Advances
author_facet Hideo Doi
Kenji Yasuoka
author_sort Hideo Doi
title Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
title_short Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
title_full Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
title_fullStr Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
title_full_unstemmed Replica exchange molecular simulation of Lennard–Jones particles in a two-dimensional confined system
title_sort replica exchange molecular simulation of lennard–jones particles in a two-dimensional confined system
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2017-05-01
description Confined systems exhibit interesting properties that are applied to the fields of lubrication, adhesion and nanotechnology. The replica exchange molecular simulation method was applied to calculate the phase equilibrium points of Lennard–Jones particles in a two-dimensional confined system. The liquid–solid phase equilibrium points and the solid structure with a dependency of the slit width were determined and the order parameter of the solid structure was analyzed. Such confined systems are shown to be favorable for manipulation of the phase equilibrium points.
url http://dx.doi.org/10.1063/1.4984815
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AT kenjiyasuoka replicaexchangemolecularsimulationoflennardjonesparticlesinatwodimensionalconfinedsystem
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