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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

  • Czech description

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

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

  • 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