About: Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Various technical aspects affecting the efficiency of a recently proposed novel Monte Carlo (MC) simulation scheme based on biased simultaneous displacements/rotations of all particles of the system are investigated using two polarisable models of water, the Chialvo-Cummings and Brodholt-Sampoli-Vallauri models, as a test case. Necessary expressions for polarisable site-site interaction models are derived along with a novel smoothing of the potential at the cut-off distance. In addition to the common thermodynamic and structural properties, the mean-squared displacements, rotation relaxation, speed of equilibration (translational order parameter, TOP) and autocorrelation coefficients have been computed as well, in order to assess the efficiency of the method. Gain in speed by parallelisation has also been examined. Performance of the method is coumpared with both the standard one-particle move method and the available approximate methods. It is shown that the multi-particle move (MPM) method performs Various technical aspects affecting the efficiency of a recently proposed novel Monte Carlo (MC) simulation scheme based on biased simultaneous displacements/rotations of all particles of the system are investigated using two polarisable models of water, the Chialvo-Cummings and Brodholt-Sampoli-Vallauri models, as a test case. Necessary expressions for polarisable site-site interaction models are derived along with a novel smoothing of the potential at the cut-off distance. In addition to the common thermodynamic and structural properties, the mean-squared displacements, rotation relaxation, speed of equilibration (translational order parameter, TOP) and autocorrelation coefficients have been computed as well, in order to assess the efficiency of the method. Gain in speed by parallelisation has also been examined. Performance of the method is coumpared with both the standard one-particle move method and the available approximate methods. It is shown that the multi-particle move (MPM) method performs (en)
Title	Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations (en)
skos:prefLabel	Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations Multi-particle sampling in Monte Carlo simulations on fluids: efficiency and extended implementations (en)
skos:notation	RIV/44555601:13440/09:00004861!RIV10-AV0-13440___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400720710), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo Moučka, Filip
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Jana Evangelisty Purkyně v Ústí nad Labem / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	328013
http://linked.open...ai/riv/idVysledku	RIV/44555601:13440/09:00004861
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	multi-particle move; MC; parallelisation; reaction field; polarisable models of water (en)
http://linked.open.../riv/klicoveSlovo	reaction field parallelisation MC multi-particle move polarisable models of water
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[33C1BB8274BF]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	35
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Moučka, Filip
http://linked.open...ain/vavai/riv/wos	000266247600005
http://linked.open...n/vavai/riv/zamer	Investigation of multiphase reacting systems for the design of processes important in synthesis and preparation of novel materials, in energy production and in environmental protection
issn	0892-7022
number of pages	13 (xsd:int)
http://localhost/t...ganizacniJednotka	13440

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