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The Ice-Vapor Interface and the Melting Point of Ice I-h for the Polarizable POL3 Water Model
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SYSNO ASEP 0360488 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The Ice-Vapor Interface and the Melting Point of Ice I-h for the Polarizable POL3 Water Model Author(s) Muchová, E. (CZ)
Gladich, Ivan (UOCHB-X)
Picaud, S. (FR)
Hoang, P. N. M. (FR)
Roeselová, Martina (UOCHB-X) RIDNumber of authors 5 Source Title Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 23 (2011), s. 5973-5982Number of pages 10 s. Language eng - English Country US - United States Keywords polarizable water force field ; ice surface ; melting point ; ice slab Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/10/1724 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) MEB020919 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) MEB020715 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000291338800030 DOI 10.1021/jp110391q Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2012
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