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

0360488 - ÚOCHB 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. E-ISSN 1520-5215
Grant CEP: GA ČR(CZ) GAP208/10/1724; GA MŠMT LC512; GA MŠMT MEB020919; GA MŠMT 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