Molecular modeling of adsorption and ordering at solid interfaces

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Abstract
Interfaces between liquids and solid surfaces are of considerable scientific as well as technological interest, in particular in the context of the adsorption and organization of molecular films. In recent years the direct observation of the molecular structure and often even the dynamics of ordered monolayers at such hidden interfaces has been made possible by the rapid development in scanning probe microscopy. Nevertheless, there is still a lack of understanding with respect to the formation and organization of such films and their interaction with the experimental apparatus. Here computer modeling plays an increasing role as both the complexity of the interfaces and the available computer power increase. This article addresses the application of phenomenological molecular modeling to physisorption at solid surfaces with a special emphasis on the liquid‐solid interface. The paper presents an overview over different modeling approaches and illustrates their application in a series of examples ranging from the simulation of adsorption isotherms of small molecules to the prediction of the structure of physisorbed layers for larger molecules.

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