Fast and accurate determination of phase transition temperature via individual generalized canonical ensemble simulation**Project supported by the National Natural Science Foundation of China (Grant Nos. 11574310, 11674345, and 21733010) and Beijing National Laboratory for Molecular Sciences, China (Grant No. BNLMS201835).

Abstract

It is very important to determine the phase transition temperature, such as the water/ice coexistence temperature in various water models, via molecular simulations. We show that a single individual direct simulation is sufficient to get the temperature with high accuracy and small computational cost based on the generalized canonical ensemble (GCE). Lennard–Jones fluids, the atomic water models, such as TIP4P/2005, TIP4P/ICE, and the mW water models are applied to illustrate the method. We start from the coexistent system of the two phases with a plane interface, then equilibrate the system under the GCE, which can stabilize the coexistence of the phases, to directly derive the phase transition temperature without sensitive dependence on the applied parameters of the GCE and the size of the simulation systems. The obtained result is in excellent agreement with that in literatures. These features make the GCE approach in determining the phase transition temperature of systems be robust, easy to use, and particularly good at working on computationally expensive systems.