Residual entropy of ice III 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%2F16%3A43901545" target="_blank" >RIV/60461373:22340/16:43901545 - isvavai.cz</a>
Result on the web
<a href="http://aip.scitation.org/doi/full/10.1063/1.4944612" target="_blank" >http://aip.scitation.org/doi/full/10.1063/1.4944612</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4944612" target="_blank" >10.1063/1.4944612</a>
Alternative languages
Result language
angličtina
Original language name
Residual entropy of ice III from Monte Carlo simulation
Original language description
We calculated the residual entropy of ice III as a function of the occupation probabilities of hydrogen positions ? and ? assuming equal energies of all configurations. To do this, a discrete ice model with Bjerrum defect energy penalty and harmonic terms to constrain the occupation probabilities was simulated by the Metropolis Monte Carlo method for a range of temperatures and sizes followed by thermodynamic integration and extrapolation to N = oo. Similarly as for other ices, the residual entropies are slightly higher than the mean-field (no-loop) approximation. However, the corrections caused by fluctuation of energies of ice samples calculated using molecular models of water are too large for accurate determination of the chemical potential and phase equilibria.
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/GA15-12386S" target="_blank" >GA15-12386S: Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2016
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
144
Issue of the periodical within the volume
March
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
124509
UT code for WoS article
000373644400046
EID of the result in the Scopus database
2-s2.0-84962432278