摘要
Molecular dynamics simulations of liquid water were performed at 258 K and density of 1.0 g/cm^3 under different strengths of an external electric field, ranging from 0 to 8.0×10^9V/m, to investigate the influence of an external field on structural and dynamic properties of water. The flexible simple point charge model is used for water molecules. An enhancement of the water hydrogen bond structure with increasing strength of the electric field has been deduced from the radial distribution functions and the analysis of hydrogen bond structure. With increasing field strength, water system has a more perfect structure, which is shnilar to ice structure. However, the electrofreezing phenomenon of liquid water has not been detected because of a too large self-diffusion coefficient. The self-diffusion coefficient decreases remarkably with increasing strength of electric field, and the self-diffusion coefficient is anisotropic.
Molecular dynamics simulations of liquid water were performed at 258 K and density of 1.0 g/cm^3 under different strengths of an external electric field, ranging from 0 to 8.0×10^9V/m, to investigate the influence of an external field on structural and dynamic properties of water. The flexible simple point charge model is used for water molecules. An enhancement of the water hydrogen bond structure with increasing strength of the electric field has been deduced from the radial distribution functions and the analysis of hydrogen bond structure. With increasing field strength, water system has a more perfect structure, which is shnilar to ice structure. However, the electrofreezing phenomenon of liquid water has not been detected because of a too large self-diffusion coefficient. The self-diffusion coefficient decreases remarkably with increasing strength of electric field, and the self-diffusion coefficient is anisotropic.
基金
Project supported by National Natural Science Foundation of China（Grant No. 20276055）
