A non-polarizable model of water that yields the dielectric constant and the density anomalies of the liquid: TIP4Q

作者：Alejandre Jose; Chapela Gustavo A; Saint Martin Humberto; Mendoza Noe

来源：Physical Chemistry Chemical Physics, 2011, 13(44): 19728-19740.

DOI：10.1039/c1cp20858f

A four-site rigid water model is presented, whose parameters are fitted to reproduce the experimental static dielectric constant at 298 K, the maximum density of liquid water and the equation of state at low pressures. The model has a positive charge on each of the three atomic nuclei and a negative charge located at the bisector of the HOH bending angle. This charge distribution allows increasing the molecular dipole moment relative to four-site models with only three charges and improves the liquid dielectric constant at different temperatures. Several other properties of the liquid and of ice Ih resulting from numerical simulations with the model are in good agreement with experimental values over a wide range of temperatures and pressures. Moreover, the model yields the minimum density of supercooled water at 190 K and the minimum thermal compressibility at 310 K, close to the experimental values. A discussion is presented on the structural changes of liquid water in the supercooled region where the derivative of density with respect to temperature is a maximum.

• 出版日期2011