Computational Prediction of Novel Ice Phases: A Perspective.

Although computational prediction of new ice phases is a niche field in water science, the scientific subject itself is representative of two important areas in physical chemistry, namely, statistical thermodynamics and molecular simulations. The prediction of a variety of novel ice phases has also attracted general public interest since the 1980s. In particular, the prediction of low-dimensional ice phases has gained momentum since the confirmation of a number of low-dimensional "computer ice" phases in the laboratory over the past decade. In this Perspective, the research advancements in computational prediction of novel ice phases over the past few years are reviewed. Particular attention is placed on new ice phases whose physical properties or dimensional structures are distinctly different from conventional bulk ices. Specific topics include the (i) formation of superionic ices, (ii) electrofreezing of water under high pressure and in a high external electric field, (iii) prediction of low-density porous ice at strongly negative pressure, (iv) ab initio computational study of two-dimensional (2D) ice under nanoscale confinement, and (v) 2D ices formed on a solid surface near ambient temperature without nanoscale confinement. Clearly, the formation of most of these novel ice phases demands certain extreme conditions. Ongoing challenges and new opportunities for predicting new ice phases from either classical molecular dynamics simulation or high-level ab initio computation are discussed.