A molecular dynamics-based approach to the crystallization of bulk water in the presence of an electric field

Abstract

The phenomenon of water crystallization is of vital importance for aircraft, warships, transmission lines and daily food preservation. In this paper, the crystalline phase transition of bulk-phase water under the action of an electric field is investigated from a microscopic point of view using molecular dynamics simulations. Based on the melting point and response to electric field, the TIP4P/Ice water molecule model was selected to establish the bulk phase water model, and the effects of the applied electric field in the intensity range of 0.1 V/nm to 30.0 V/nm and different cooling rates on the crystallization of the bulk phase water were investigated. It is found that the water in the system remains in the liquid state under the action of relatively low electric field strengths (0.1 V/nm, 0.2 V/nm, 0.5 V/nm) when the temperature is lowered to 200 K or 100 K. The water in the system is still in the liquid state. Under the action of relatively high electric field strengths (1.0 V/nm-30 V/nm), the hydrogen-bonded network elements are transformed from irregular to ice-phase structure with six-membered rings, which promotes the crystalline phase transition of bulk-phase water. At twice the cooling rate (100 K), the short-range ordering of the system is enhanced at 1.0 V/nm, 5.0 V/nm and 10.0 V/nm electric field strengths.