Parameterization of water properties for climate modelling
Water, in all its thermodynamic states, plays a crucial role for life as we know it and for many processes in nature, particularly in the earth's atmosphere. The focus of this project is on the accommodation of water vapor on water ice surfaces. For large scale climate models, the accommodation coefficient, i.e. the ratio of the number of molecules impinging on the surface that stick to those that bounce back, is usually an input parameter and there are large uncertainties connected to its value. Here, we aim to complement recent experimental data with molecular dynamics simulations. We will run simulations using several different empirical force fields for water such as TIP4P/ice and SPC/E or SWM4-NDP to estimate the validity of the results. Considering the liquid pre-melting layer of water at the interface between ice and vacuum we will run a series of simulations at different temperatures and will additionally investigate the influence of different ice crystal orientations. Since the pre-melting layer becomes thicker with increasing temperature we need to consider reasonably large systems of up to about 1000 molecules or more.