an interaction potential at different orientation for the ch4 and co2 complex was derived at theb3lyp level of theory and 6-31+g* basis sets. the potential energy surface was computed on somemolecular geometries. the complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. to determine the second virial coefficients b, u(r) is used to obtain themodel’s ...

Abstract Transport in crowded, complex environments occurs across many spatial scales. Geometric restrictions can hinder the motion of individuals and, combined with crowding, have drastic effects on global transport phenomena. However, general, interplay between crowding and geometry real-life is poorly understood. Existing analytical methodologies are not always readily extendable to heteroge...

In this paper we present benchmark results from the parallel implementation of the three{dimensional Navier{Stokes solver Prism on diierent parallel platforms of current interest: IBM SP2 (all three types of processors), SGI Power Challenge XL and Cray C90. The numerical method is based on mixed spectral element{ Fourier expansions in (x ? y) and z?directions, respectively. Each (or a group) of...