About: Residual entropy of ices and clathrates from Monte Carlo simulation

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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)

Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4879061
Description	We calculated the residual entropy of ices (Ih, Ic, III, V, VI) and clathrates (I, II, H), assuming the same energy of all configurations satisfying the Bernal-Fowler ice rules. The Metropolis Monte Carlo simulations in the range of temperatures from infinity to a size-dependent threshold were followed by the thermodynamic integration. Convergence of the simulation and the finite-size effects were analyzed using the quasichemical approximation and the Debye-Hückel theory applied to the Bjerrum defects. The leading finite-size error terms, ln N/N, 1/N, and for the two-dimensional square ice model also 1/N^(3/2), were used for an extrapolation to the thermodynamic limit. Finally, we discuss the influence of unequal energies of proton configurations. We calculated the residual entropy of ices (Ih, Ic, III, V, VI) and clathrates (I, II, H), assuming the same energy of all configurations satisfying the Bernal-Fowler ice rules. The Metropolis Monte Carlo simulations in the range of temperatures from infinity to a size-dependent threshold were followed by the thermodynamic integration. Convergence of the simulation and the finite-size effects were analyzed using the quasichemical approximation and the Debye-Hückel theory applied to the Bjerrum defects. The leading finite-size error terms, ln N/N, 1/N, and for the two-dimensional square ice model also 1/N^(3/2), were used for an extrapolation to the thermodynamic limit. Finally, we discuss the influence of unequal energies of proton configurations. (en)
Title	Residual entropy of ices and clathrates from Monte Carlo simulation Residual entropy of ices and clathrates from Monte Carlo simulation (en)
skos:prefLabel	Residual entropy of ices and clathrates from Monte Carlo simulation Residual entropy of ices and clathrates from Monte Carlo simulation (en)
skos:notation	RIV/60461373:22340/14:43897147!RIV15-GA0-22340___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GAP208/10/1724)
http://linked.open...iv/cisloPeriodika	20
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Kolafa, Jiří
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 chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	42416
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/14:43897147
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	resudual entropy; clathrate; ice; Monte Carlo (en)
http://linked.open.../riv/klicoveSlovo	Monte Carlo ice clathrate resudual entropy
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[49B80BDF03E4]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	140
http://linked.open...iv/tvurceVysledku	Kolafa, Jiří
http://linked.open...ain/vavai/riv/wos	000336832900044
issn	0021-9606
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4879061
http://localhost/t...ganizacniJednotka	22340

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