Comparison of selected polarizable and nonpolarizable water models in molecular dynamics simulations of ice Ih

摘要: We present a molecular dynamics simulation study in which we determined the melting point of ice Ih for polarizable SWM4-NDP water model (Lamoureux et al., Chem. Phys. Lett., 2006, 418, 245–249) and compared performance several popular force fields, both nonpolarizable, terms temperature, stability orientational structuring ice. The simulations yield temperature as low Tm = 185 ± 10 K, despite quadrupole moment molecule being close to experimental gas phase value. results thus show that dependence on quadrupole, observed three- four-site models, is generally lost if polarization explicitly included. also shows adding polarizability planar three-charge increases disorder hexagonal In addition, analysis tetrahedral order bulk reveals correlation between pre-existing degree simulated using different nonpolarizable models models. Our findings suggest some new considerations regarding role forces crystalline solid may guide future development reliable