About: Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters

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About: Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters Goto Sponge NotDistinct Permalink

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

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0010465514000770
Description	A two-dimensional multiple-histogram method for isothermal-isobaric ensemble is discussed in detail, implemented for isothermal-isobaric Monte Carlo simulations of molecular clusters, and employed in a case study on phase changes in pure water clusters containing 15 through 21 water molecules. Full phase diagrams of these clusters are reported in the temperature-pressure plane over a broad range of temperatures (T = 30-800 K) and pressures P = 10(3)-10(9) Pa. The main focus of the work is on the structural transformation occurring in the solid phase of these clusters and leading from cluster structures with all molecules on the cluster surface to cage-like structures with one molecule inside, and on how the transformation is influenced by increased pressure and temperature. A two-dimensional multiple-histogram method for isothermal-isobaric ensemble is discussed in detail, implemented for isothermal-isobaric Monte Carlo simulations of molecular clusters, and employed in a case study on phase changes in pure water clusters containing 15 through 21 water molecules. Full phase diagrams of these clusters are reported in the temperature-pressure plane over a broad range of temperatures (T = 30-800 K) and pressures P = 10(3)-10(9) Pa. The main focus of the work is on the structural transformation occurring in the solid phase of these clusters and leading from cluster structures with all molecules on the cluster surface to cage-like structures with one molecule inside, and on how the transformation is influenced by increased pressure and temperature. (en)
Title	Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters (en)
skos:prefLabel	Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters Two-dimensional multiple-histogram method applied to isothermal-isobaric Monte Carlo simulations of molecular clusters (en)
skos:notation	RIV/61989100:27740/14:86090898!RIV15-MSM-27740___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0070), P(EE2.3.30.0055), P(LM2011033), Z(MSM6198910027)
http://linked.open...iv/cisloPeriodika	6
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Vítek, Aleš Kalus, René
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	Vysoká škola báňská - Technická univerzita Ostrava / IT4Innovations
http://linked.open...dnocenehoVysledku	51538
http://linked.open...ai/riv/idVysledku	RIV/61989100:27740/14:86090898
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	clusters; molecular; simulations; Carlo; Monte; isothermal-isobaric; applied; method; multiple-histogram; Two-dimensional (en)
http://linked.open.../riv/klicoveSlovo	Carlo Monte - Carlo molecular clusters method applied simulations Two-dimensional isothermal-isobaric multiple-histogram
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[250BACDC27D0]
http://linked.open...i/riv/nazevZdroje	Computer Physics Communications
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	New creative teams in priorities of scientific research The support of the participation in the PRACE initiative and the access of the academic community and the industry of the Czech Republic to HPC resources at the European level IT4Innovations Centre of Excellence
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	185
http://linked.open...iv/tvurceVysledku	Kalus, René Vítek, Aleš
http://linked.open...ain/vavai/riv/wos	000337929400010
http://linked.open...n/vavai/riv/zamer	Výpočetně náročné počítačové simulace a optimalizace
issn	0010-4655
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cpc.2014.02.024
http://localhost/t...ganizacniJednotka	27740

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