Počet záznamů: 1

The Ice-Vapor Interface and the Melting Point of Ice I-h for the Polarizable POL3 Water Model

  1. 1.
    0360488 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Muchová, E. - Gladich, Ivan - Picaud, S. - Hoang, P. N. M. - Roeselová, Martina
    The Ice-Vapor Interface and the Melting Point of Ice I-h for the Polarizable POL3 Water Model.
    Journal of Physical Chemistry A. Roč. 115, č. 23 (2011), s. 5973-5982 ISSN 1089-5639
    Grant CEP: GA ČR(CZ) GAP208/10/1724; GA MŠk LC512; GA MŠk MEB020919; GA MŠk MEB020715
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: polarizable water force field * ice surface * melting point * ice slab
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    We use molecular dynamics simulations to determine the melting point of ice Ih for the polarizable POL3 water force field (Caldwell and Kollman, J. Phys. Chem. 1995, 99, 6208). Simulations are performed on a slab of ice Ih with two free surfaces at several different temperatures. The analysis of the time evolution of the total energy in the course of the simulations at the set of temperatures yield the melting point of the POL3 model to be Tm = 180 ± 10 K. Moreover, the results of the simulations show that the degree of hydrogen-bond disorder occurring in the bulk of POL3 ice is larger (at the corresponding degree of undercooling) than in ice modeled by non-polarizable water models.
    Trvalý link: http://hdl.handle.net/11104/0006487