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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2012

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

14

Issue of the periodical within the volume

32

Country of publishing house

GB - UNITED KINGDOM

Number of pages

15

Pages from-to

11371-11385

UT code for WoS article

000306708300017

EID of the result in the Scopus database

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