Molecular dynamics study on relaxation of supercooled liquid water at different cooling rates

Abstract

The relaxation in supercooled liquids is a phenomena by which the thermodynamic system starts transforming from one state to other after losing its high end thermodynamic properties (i.e. density, potential energy, enthalpy, etc.) with a significant change. Since the relaxation phenomena is quite challenging to observe, specifically near the transition region of liquid water. Hence, the thermodynamic analysis for understanding the relaxation phenomena of liquid water in supercooled region from the high density liquid (HDL) state to low density amorphous (LDA) state are important from both fundamental and as well as applied perspectives. Therefore, we focused our study on performing thermodynamic analysis on the relaxation of super-cooled liquid water by using a monatomic water (mW) potential model with an isothermal-isobaric (NPT) molecular dynamics (MD) simulation technique at zero pressure under different cooling rates. In this work, we examine the relaxation in terms of root mean square (RMS) fluctuation of two and three-body potential energy of the maximum size of four coordinated cluster under different cooling rates. The predicted data over this study shows the independency of the cooling rate, where the relaxation of the liquid state of mW water results in a sharp irreversible drop in potential energy and large fluctuation in two and three body potential energy of the maximum size of four coordinated cluster. Further, we found the relaxation of liquid state of mW water associated with the sharp and continuous increase in the fraction of four coordinated particles as a function of temperature for different cooling rates. The predicted results of this study are consistent with the literature, which helps to understand the relaxation phenomena of mW water and other such thermodynamic systems more significantly.