Microsecond long atomistic simulation of supercooled water

Abstract

Supercooled water is a metastable phase of liquid water below the melting temperature. An interesting discussion recently developed on the relationship between crystallization rate and the time scales of equilibration within the liquid phase. Calculations using a coarse grained monatomic model of water, the mW model, suggested that equilibration of the liquid below the temperature of homogeneous nucleation $T_H\approx 225$ K is slower than ice nucleation. Here, a 3 $\mu$s long molecular dynamics simulation of the TIP4P-Ew water model is presented to investigate the relaxation properties of an atomistic model in the supercooled region below $T_H$. Evidence is provided that the liquid phase of the TIP4P-Ew model is at equilibrium in the supercooled regime before ice nucleation.

2 pages, 2 figures

References in corpus (4)

• Canonical sampling through velocity-rescaling
• Structural transformation in supercooled water controls the crystallization rate of ice
• The Putative Liquid-Liquid Transition is a Liquid-Solid Transition in Atomistic Models of Water
• Mixture-like behavior near a liquid-liquid phase transition in simulations of supercooled water

Cited by in corpus (4)

• Homogeneous ice nucleation at moderate supercooling from molecular simulation
• Homogeneous ice nucleation evaluated for several water models
• Anomalies in bulk supercooled water at negative pressure
• The water supercooled regime as described by four common water models