About: The Multi-Particle Sampling Method in Monte Carlo Simulations on Fluids and Its Efficient 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	Both physical and technical aspects of a recently introduced multi-particle move Monte Carlo scheme, i.e. the method based on biased simultaneous displacements/rotations of all particles of the system, are discussed and its efficiency is assessed by comparing various MC implementations. The method is naturally parallelisable which can make it much more efficient in comparison with the conventional one-particle move MC. This aspect of the method is also demonstrated by comparing efficiency of simulations on the Lennard-Jones fluid and the TIP4P model of water performed using different hardware, including fast performing graphics processing unit. Furthermore, selected results of a detailed analysis of the structure of water-methanol mixtures with both non-polarisable and polarisable interaction models are presented and the effect of the polarisation on the structure is analysed. Both physical and technical aspects of a recently introduced multi-particle move Monte Carlo scheme, i.e. the method based on biased simultaneous displacements/rotations of all particles of the system, are discussed and its efficiency is assessed by comparing various MC implementations. The method is naturally parallelisable which can make it much more efficient in comparison with the conventional one-particle move MC. This aspect of the method is also demonstrated by comparing efficiency of simulations on the Lennard-Jones fluid and the TIP4P model of water performed using different hardware, including fast performing graphics processing unit. Furthermore, selected results of a detailed analysis of the structure of water-methanol mixtures with both non-polarisable and polarisable interaction models are presented and the effect of the polarisation on the structure is analysed. (en)
Title	The Multi-Particle Sampling Method in Monte Carlo Simulations on Fluids and Its Efficient Implementations The Multi-Particle Sampling Method in Monte Carlo Simulations on Fluids and Its Efficient Implementations (en)
skos:prefLabel	The Multi-Particle Sampling Method in Monte Carlo Simulations on Fluids and Its Efficient Implementations The Multi-Particle Sampling Method in Monte Carlo Simulations on Fluids and Its Efficient Implementations (en)
skos:notation	RIV/67985858:_____/10:00424664!RIV14-AV0-67985858
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(IAA400720710), Z(AV0Z40720504)
http://linked.open...iv/cisloPeriodika	7-8
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Nezbeda, Ivo
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	Ústav chemických procesů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	273156
http://linked.open...ai/riv/idVysledku	RIV/67985858:_____/10:00424664
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	multi-particle move MC; graphics processing unit; polarisable model (en)
http://linked.open.../riv/klicoveSlovo	polarisable model multi-particle move MC graphics processing unit
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[741BBED9624A]
http://linked.open...i/riv/nazevZdroje	Molecular Simulation
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (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	2010
http://linked.open...v/svazekPeriodika	36
http://linked.open...iv/tvurceVysledku	Nezbeda, Ivo Moučka, F.
http://linked.open...ain/vavai/riv/wos	000280586200005
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	9 (xsd:int)
http://bibframe.org/vocab/doi	10.1080/08927021003692547

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