Molecular Simulations

Molecular Simulations

The spatial and orientational behaviour of water molecules at an interface is of vital importance in understanding properties relevant to a range of natural and technological processes. Molecular dynamics (MD) studies are a powerful predictive tool, able to probe dynamics on the nanosecond timescale, and have demonstrated that molecular water at an interface displays anisotropic orientational behaviour. We recently suggested that the behaviour of interfacial water plays a major role in the interaction of charged objects in solution, particularly at large separations.MD simulations of the solvent interface provide values of parameters vital to our model of interparticle and intermolecular interactions in solution.