Počet záznamů: 1
Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h
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SYSNO ASEP 0383386 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h Tvůrce(i) Gladich, Ivan (UOCHB-X)
Roeselová, Martina (UOCHB-X) RIDCelkový počet autorů 2 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 14, č. 32 (2012), s. 11371-11385Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova particle mesh ewald ; quasi-liquid layer ; melting-point ; atmospheric chemistry ; surface Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP208/10/1724 GA ČR - Grantová agentura ČR ME09064 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GBP208/12/G016 GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000306708300017 DOI https://doi.org/10.1039/c2cp41497j Anotace We present a molecular dynamics simulation study in which we determined the melting point of ice I-h for the polarizable SWM4-NDP water model (Lamoureux et al., Chem. Phys. Lett., 2006, 418, 245-249) and compared the performance of several popular water force fields, both polarizable and nonpolarizable, in terms of melting temperature, stability and orientational structuring of ice. The simulations yield the melting temperature of SWM4-NDP ice as low as T-m = 185 +/- 10 K, despite the quadrupole moment of a SWM4-NDP water molecule being close to the experimental gas phase value. The results thus show that the dependence of T-m on the molecular quadrupole, observed for the three-and four-site water models, is generally lost if polarization is explicitly included. The study also shows that adding polarizability to a planar three-charge water model increases orientational disorder in hexagonal ice. In addition, analysis of the tetrahedral order in bulk ice reveals a correlation between the pre-existing degree of orientational disorder in ice simulated using different polarizable and nonpolarizable models and the melting temperature of the models. Our findings thus suggest some new considerations regarding the role of polarization forces in a crystalline solid that may guide future development of reliable polarizable water models for ice. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2013
Počet záznamů: 1