Atomistic modeling of the condensed phases of water

Abstract

Although the water molecule is one of the simplest in the universe, its condensed phases present an astonishing richness. Its phase diagram, for example, features at least 18 crystalline phases in addition to the liquid, as well as a variety of amorphous forms. This wealth is largely linked to the nature of the cohesion in these phases, mostly dominated by hydrogen bonds. In the context of life on Earth, the two main condensed phases are the liquid and the hexagonal ice Ih. Although intensively studied, many properties of these phases continue without a complete understanding. Liquid water, for example, shows dozens of anomalies whose origins remain object of study. Likewise, the microscopic origins of various properties of theice are still unknown. Although there are huge amounts of experimental data, their interpretation in terms of fundamental processes is often complicated. In this context, atomistic simulations can offer views that may assist in this interpretation. This post-doctoral project aims at applying computational simulation techniques such as classical molecular dynamics and electronic structure calculations based on density-functional theory to obtain information at the atomic level that can contribute to advance the understanding of condensed phases of water, emphasizing the liquid and ice Ih phases. (AU)