Molecular dynamics computer simulation techniques for studying the structure and dynamics
at liquid interfaces are described. The neat liquid/vapor, liquid/liquid and liquid/solid …

Structural and dynamic properties of pure water in contact with uncharged realistic metal
surfaces are obtained by molecular dynamics simulations. The influences of adsorption …

Solvation of ions at oil− water interfaces is so important in cell wall and enzyme function,
colloidal chemistry, fuel cells, and other areas that substantial effort has been made to …

Aqueous solvation of tetrabutylammonium fluoride and iodide was investigated by means of
molecular dynamics simulations in extended slab geometry. The varying propensities of the …

The electron density profiles and corresponding surface structures of an aqueous interface
of SrCl2 salt solution were computed by use of molecular dynamics simulations. We used …

Using combined path integral− molecular dynamics simulation techniques, we analyze
electronic solvation at the water/air interface. Superficial electrons present a considerable …

Using molecular dynamics techniques, we investigate surface states of the surfactant N-
dodecylimidazole (DIm) in its basic and acid forms adsorbed at the water/air interface. Two …

Ion correlations have been suggested as the underlying mechanism of a number of
counterintuitive phenomena in soft condensed-matter, such as like-charge attraction …

With the help of our quantum mechanical/effective fragment potential (QM/EFP) scheme, the
adsorptions of Na+, F–, Br–, and Cl–ions on a hexagonal ice (0001) surface were …

Molecular dynamics simulations with polarizable interactions were carried out to investigate
how cation charge and ion pairing influence the anion propensity for the air–water interface …