Residual entropy of ices and clathrates from Monte Carlo simulation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897147" target="_blank" >RIV/60461373:22340/14:43897147 - isvavai.cz</a>
Result on the web
<a href="http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4879061" target="_blank" >http://scitation.aip.org/content/aip/journal/jcp/140/20/10.1063/1.4879061</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4879061" target="_blank" >10.1063/1.4879061</a>
Alternative languages
Result language
angličtina
Original language name
Residual entropy of ices and clathrates from Monte Carlo simulation
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
140
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
"204507-1"-"204507-8"
UT code for WoS article
000336832900044
EID of the result in the Scopus database
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