Recent progress in simulating the properties of interfacial water at hard hydrophobic and
hydrophilic surfaces is reviewed and compared to results for the air/water interface. The …

Water at interfaces plays essential roles in many natural phenomena and engineering
applications. However, the molecular behavior of interfacial water is still a matter of intense …

Protein resistance of oligoether self-assembled monolayers (SAMs) on gold and silver
surfaces has been investigated systematically to elucidate structural factors that determine …

We perform molecular dynamics simulations to observe the structure and dynamics of water
using different water models (TIP3P, TIP4P, TIP5P) at ambient conditions, constrained by …

All surfaces in water experience at short separations hydration repulsion or hydrophobic
attraction, depending on the surface polarity. These interactions dominate the more long …

Water in the proximity of a surface (interfacial water) is abundant on the earth. It is involved
in various physical and chemical processes and crucial for biological function. Despite …

The hydrophobic effect, ie, the poor solvation of nonpolar parts of molecules, plays a key
role in protein folding and more generally for molecular self-assembly and aggregation in …

The structure of the water− solid interface for widely varying surface properties is
investigated with Monte Carlo simulations using the SPC/E water model. Of particular …

Based on MP2 level electronic structure calculations of the binding energy and lowest
energy conformation of water− acene complexes [Feller, D.; Jordan, KDJ Phys. Chem. A …

We use atomistic simulations to address the question when capillary evaporation of water
confined in a hydrocarbonlike slit is kinetically viable. Activation barriers and absolute rates …