Configurational energetics in ice Ih probed by Compton scattering

K. Nygård, M. Hakala, S. Manninen, M. Itou, Y. Sakurai, K. Hämäläinen

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    Kuvaus

    Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.
    Alkuperäiskielienglanti
    LehtiPhysical Review Letters
    Vuosikerta99
    Numero19
    Sivut197401
    Sivumäärä4
    ISSN0031-9007
    DOI - pysyväislinkit
    TilaJulkaistu - 2007
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä, vertaisarvioitu

    Tieteenalat

    • 114 Fysiikka

    Lainaa tätä

    Nygård, K. ; Hakala, M. ; Manninen, S. ; Itou, M. ; Sakurai, Y. ; Hämäläinen, K. / Configurational energetics in ice Ih probed by Compton scattering. Julkaisussa: Physical Review Letters. 2007 ; Vuosikerta 99, Nro 19. Sivut 197401.
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    title = "Configurational energetics in ice Ih probed by Compton scattering",
    abstract = "Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.",
    keywords = "114 Physical sciences",
    author = "K. Nyg{\aa}rd and M. Hakala and S. Manninen and M. Itou and Y. Sakurai and K. H{\"a}m{\"a}l{\"a}inen",
    year = "2007",
    doi = "10.1103/PhysRevLett.99.197401",
    language = "English",
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    journal = "Physical Review Letters",
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    Configurational energetics in ice Ih probed by Compton scattering. / Nygård, K.; Hakala, M.; Manninen, S.; Itou, M.; Sakurai, Y.; Hämäläinen, K.

    julkaisussa: Physical Review Letters, Vuosikerta 99, Nro 19, 2007, s. 197401.

    Tutkimustuotos: ArtikkelijulkaisuArtikkeliTieteellinenvertaisarvioitu

    TY - JOUR

    T1 - Configurational energetics in ice Ih probed by Compton scattering

    AU - Nygård, K.

    AU - Hakala, M.

    AU - Manninen, S.

    AU - Itou, M.

    AU - Sakurai, Y.

    AU - Hämäläinen, K.

    PY - 2007

    Y1 - 2007

    N2 - Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.

    AB - Temperature-induced changes in the ground-state electron momentum density of polycrystalline ice Ih are studied with high accuracy by Compton scattering utilizing synchrotron radiation. A unique feasibility of the technique to provide direct experimental information on configurational enthalpies and heat capacities is demonstrated. The configurational enthalpy, obtained with an accuracy of 1.5 meV, evolves linearly with temperature above T=100 K. Consequently the configurational heat capacity is found to be constant, c(p)(config)=(0.44 +/- 0.11) J g(-1) K-1, in this temperature regime. Obtaining these quantities experimentally is fundamentally important for evaluating the accuracy of molecular-dynamics simulations schemes.

    KW - 114 Physical sciences

    U2 - 10.1103/PhysRevLett.99.197401

    DO - 10.1103/PhysRevLett.99.197401

    M3 - Article

    VL - 99

    SP - 197401

    JO - Physical Review Letters

    JF - Physical Review Letters

    SN - 0031-9007

    IS - 19

    ER -