Ring population statistics in an ice lattice model

J Chem Phys. 2021 Dec 14;155(22):224502. doi: 10.1063/5.0076719.

Abstract

We calculate the distribution probability of hexagonal six-site rings in the disordered state of a cubic or hexagonal ice lattice model with ice rules perfectly obeyed. The mean-field distribution obtained is in significant agreement with those, slightly different among them, obtained by Monte Carlo simulations of the cubic or hexagonal model. The results are discussed in connection with the equilibrium and non-equilibrium transition from disorder to ferroelectric proton order.