We have introduced a generalization of the AdResS method, which allows for changing the spatial resolution on-the-fly during the course of simulation. The generalization, which is based on thermodynamic arguments, ensures a thermodynamic equilibrium among molecules of different representations. The robustness of the algorithm is tested for two examples, i.e., an adaptive resolution simulation for a liquid of tetrahedral molecules and a binary mixture of tetrahedral molecules and spherical solutes.
COBISS.SI-ID: 4379162
All-atom classical force-field based molecular dynamics simulations have been employed to investigate the structure and dynamics of interfacial water in systems of pure water, 1 M LiOH and 1 M KOH aqueous solutions at an uncharged Pt(111) surface. Results indicate that the ordering of water molecules is affected as far as 9 A from the Pt surface, corresponding to three layers of water molecules.
COBISS.SI-ID: 4487450