Towards Determining the Interaction of Fluids with Nanostructured Carbons

Development of efficient approaches for modeling of nanostructures and nanofluidics is a major goal of theoretical and computational scientists. Here we focus on developing a scheme to accurately and efficiently predict the interactions of fluid molecules with nanostructured carbons where the interactions are weak and relatively short-range. As a model of these systems we consider the interaction of neon with simple polyaromatic hydrocarbons, and demonstrate that the use of basis sets of high local quality can provide a very useful approach