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

0383386 - ÚOCHB 2013 RIV GB eng J - Článek v odborném periodiku
Gladich, Ivan - Roeselová, Martina
Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice I-h.
Physical Chemistry Chemical Physics. Roč. 14, č. 32 (2012), s. 11371-11385. ISSN 1463-9076. E-ISSN 1463-9084
Grant CEP: GA ČR(CZ) GAP208/10/1724; GA MŠMT ME09064; GA ČR GBP208/12/G016
Grant ostatní: NSF(US) 0909227
Institucionální podpora: RVO:61388963
Klíčová slova: particle mesh ewald * quasi-liquid layer * melting-point * atmospheric chemistry * surface
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.829, rok: 2012

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.
Trvalý link: http://hdl.handle.net/11104/0213338