Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems

In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of injection/ejection events in periodic boundary conditions (PBC). Once suffici...

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Main Authors: Prusty, Manamohan, Leaw, Jianing, Chong, Shan Shang, Cheong, Siew Ann
Other Authors: School of Physical and Mathematical Sciences
Format: Article
Language:English
Published: 2013
Online Access:https://hdl.handle.net/10356/97011
http://hdl.handle.net/10220/13139
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-970112020-03-07T12:37:22Z Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems Prusty, Manamohan Leaw, Jianing Chong, Shan Shang Cheong, Siew Ann School of Physical and Mathematical Sciences In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of injection/ejection events in periodic boundary conditions (PBC). Once sufficient statistics are collected, we remove the PBC and turn on the SBC. In the SBC simulations, we allow particles leaving the system to be truly ejected from the simulation, and randomly inject particles at the boundaries by resampling from the injection/ejection statistics collected from the current or previous simulations. With the SBC, we can measure thermodynamic quantities within the grand canonical ensemble, based on the particle number and energy fluctuations. To demonstrate how useful the SBC algorithm is, we simulated a hard disk gas and measured the pair distribution function, the compressibility and the specific heat, comparing them against literature values. 2013-08-15T08:29:50Z 2019-12-06T19:37:53Z 2013-08-15T08:29:50Z 2019-12-06T19:37:53Z 2011 2011 Journal Article Prusty, M., Leaw, J., Chong, S. S., & Cheong, S. A. (2012). Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems. Computer physics communications, 183(3), 486-496. 0010-4655 https://hdl.handle.net/10356/97011 http://hdl.handle.net/10220/13139 10.1016/j.cpc.2011.11.004 en Computer physics communications
institution Nanyang Technological University
building NTU Library
country Singapore
collection DR-NTU
language English
description In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of injection/ejection events in periodic boundary conditions (PBC). Once sufficient statistics are collected, we remove the PBC and turn on the SBC. In the SBC simulations, we allow particles leaving the system to be truly ejected from the simulation, and randomly inject particles at the boundaries by resampling from the injection/ejection statistics collected from the current or previous simulations. With the SBC, we can measure thermodynamic quantities within the grand canonical ensemble, based on the particle number and energy fluctuations. To demonstrate how useful the SBC algorithm is, we simulated a hard disk gas and measured the pair distribution function, the compressibility and the specific heat, comparing them against literature values.
author2 School of Physical and Mathematical Sciences
author_facet School of Physical and Mathematical Sciences
Prusty, Manamohan
Leaw, Jianing
Chong, Shan Shang
Cheong, Siew Ann
format Article
author Prusty, Manamohan
Leaw, Jianing
Chong, Shan Shang
Cheong, Siew Ann
spellingShingle Prusty, Manamohan
Leaw, Jianing
Chong, Shan Shang
Cheong, Siew Ann
Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
author_sort Prusty, Manamohan
title Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
title_short Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
title_full Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
title_fullStr Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
title_full_unstemmed Stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
title_sort stochastic boundary conditions for grand-canonical-like molecular dynamics simulations of open systems
publishDate 2013
url https://hdl.handle.net/10356/97011
http://hdl.handle.net/10220/13139
_version_ 1681037201238917120