MOLECULAR MODELING OF ADSORPTION AND ORDERING AT SOLID INTERFACES

Interfaces between liquids and solid surfaces are of considerable scie ntific as well as technological interest, in particular in the context of the adsorption and organization of molecular films. In recent year s the direct observation of the molecular structure and often even the dynamics of ordered monolayers at such hidden interfaces has been mad e possible by the rapid development in scanning probe microscopy. Neve rtheless, there is still a lack of understanding with respect to the f ormation and organization of such films and their interaction with the experimental apparatus. Here computer modeling plays an increasing ro le as both the complexity of the interfaces and the available computer power increase. This article addresses the application of phenomenolo gical molecular modeling to physisorption at solid surfaces with a spe cial emphasis on the liquid-solid interface. The paper presents an ove rview over different modeling approaches and illustrates their applica tion in a series of examples ranging from the simulation of adsorption isotherms of small molecules to the prediction of the structure of ph ysisorbed layers for larger molecules.