Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00383386" target="_blank" >RIV/61388963:_____/12:00383386 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c2cp41497j" target="_blank" >http://dx.doi.org/10.1039/c2cp41497j</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c2cp41497j" target="_blank" >10.1039/c2cp41497j</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h

Popis výsledku v původním jazyce

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 waterforce 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 momentof 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 explicitlyincluded. 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 th

Název v anglickém jazyce

Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h

Popis výsledku anglicky

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 waterforce 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 momentof 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 explicitlyincluded. 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 th

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

14

Číslo periodika v rámci svazku

32

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

15

Strana od-do

11371-11385

Kód UT WoS článku

000306708300017

EID výsledku v databázi Scopus

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