Seven-Site Effective Pair Potential for Simulating Liquid Water

• DOI: 10.1021/acs.jpcb.9b03149
• Publication Date: 2019-05-07T19:56:41Z
• Authors: Chong-Li Zhao; Dong-Xia Zhao; Cui-Cui Bei; Xiang-Na Meng; Shenmin Li; Zhong-Zhi Yang
• Keywords: Isobaric process; Charge density

Constant pressure simulations were carried out to construct a new rigid nonpolarizable seven-site water model (TIP7P), which is an effective and efficient version of flexible seven-fluctuating-charge model. In this model, the positive charges are located on three nuclei negative disperse two bond sites at geometric center each OH lone-pair along tetrahedral direction away from oxygen atom. Our performs better than other models in properties, such as radial distribution function, liquid density, thermal expansion coefficient, isothermal compressibility, vaporization enthalpy, isobaric heat capacity, static dielectric constant, self-diffusion critical temperature, density. This reproduces density constant over temperatures 253 373 K 1 atm with standard deviation 0.0010 g/cm3 1.37 experimental data, respectively. The maximum 1.0006 277 K. calculated compressibility presents minimum about 310 close value 319 coefficient agrees data 0.55 × 10–5 cm2/s, although it not target property for parameterization. Liquid–vapor phase equilibrium was examined slab simulations. evaluated temperature 633 0.337 values 647.096 0.322 g/cm3. also reasonable enthalpy capacity. Based upon good performances mentioned, our choice more accurate investigation large molecular systems.