Five-Site Water Models for Ice and Liquid Water Generated by a Series-Parallel Machine Learning Strategy

Icing, a common natural phenomenon, always originates from a molecule. Molecular simulation is crucial for understanding the relevant process but still faces a great challenge in obtaining a uniform and accurate description of ice and liquid water with limited model parameters. Here, we propose a series-parallel machine learning (ML) approach consisting of a classification back-propagation neural network (BPNN), parallel regression BPNNs, and a genetic algorithm to establish conventional TIP5P-BG and temperature-dependent TIP5P-BGT models. The established water models exhibit a comprehensive balance among the crucial physical properties (melting point, density, vaporization enthalpy, self-diffusion coefficient, and viscosity) with mean absolute percentage errors of 2.65 and 2.40%, respectively, and excellent predictive performance on the related properties of liquid water. For ice, the simulation results on the critical nucleus size and growth rate are in good accordance with experiments. This work offers a powerful molecular model for phase transition and icing in nanoconfinement and a construction strategy for a complex molecular model in the extreme case.