Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005

TL;DR

This paper investigates quantum effects on water's ice phases using path integral simulations and introduces an improved empirical water model, TIP4PQ/2005, that better reproduces physical properties of ice.

Contribution

It develops a new empirical water model incorporating quantum effects, enhancing accuracy in simulating ice phase properties.

Findings

Quantum effects significantly influence ice phase behavior.

TIP4PQ/2005 reproduces densities, structures, and stabilities of ice phases.

The model improves upon previous water models in capturing phase properties.

Abstract

With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for almost all of the known ice phases using the TIP4P/2005 model, in conjunction with the rigid rotor propagator proposed by Muser and Berne [Phys. Rev. Lett. 77, 2638 (1996)]. The quantum contributions then being known, a new empirical model of water is developed (TIP4PQ/2005) which reproduces, to a good degree, a number of the physical properties of the ice phases, for example densities, structure and relative stabilities.