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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

  • 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/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

  • 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