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Statements

Subject Item
n2:RIV%2F60461373%3A22340%2F14%3A43897147%21RIV15-GA0-22340___
rdf:type
skos:Concept n13:Vysledek
rdfs:seeAlso
http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4879061
dcterms: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.
dcterms:title
Residual entropy of ices and clathrates from Monte Carlo simulation Residual entropy of ices and clathrates from Monte Carlo simulation
skos:prefLabel
Residual entropy of ices and clathrates from Monte Carlo simulation Residual entropy of ices and clathrates from Monte Carlo simulation
skos:notation
RIV/60461373:22340/14:43897147!RIV15-GA0-22340___
n3:aktivita
n12:P
n3:aktivity
P(GAP208/10/1724)
n3:cisloPeriodika
20
n3:dodaniDat
n7:2015
n3:domaciTvurceVysledku
n10:1555707
n3:druhVysledku
n8:J
n3:duvernostUdaju
n14:S
n3:entitaPredkladatele
n17:predkladatel
n3:idSjednocenehoVysledku
42416
n3:idVysledku
RIV/60461373:22340/14:43897147
n3:jazykVysledku
n9:eng
n3:klicovaSlova
resudual entropy; clathrate; ice; Monte Carlo
n3:klicoveSlovo
n5:ice n5:resudual%20entropy n5:clathrate n5:Monte%20Carlo
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[49B80BDF03E4]
n3:nazevZdroje
Journal of Chemical Physics
n3:obor
n15:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
1
n3:projekt
n19:GAP208%2F10%2F1724
n3:rokUplatneniVysledku
n7:2014
n3:svazekPeriodika
140
n3:tvurceVysledku
Kolafa, Jiří
n3:wos
000336832900044
s:issn
0021-9606
s:numberOfPages
8
n16:doi
10.1063/1.4879061
n20:organizacniJednotka
22340