Ab initio interaction potentials for simulations of dimethylnitramine solutions in supercritical carbon dioxide with cosolvents

Symmetry-adapted perturbation theory has been employed recalculate ab initi o potential energy surfaces for complexes involved in the process of dissol ving dimethylnitramine in supercritical carbon dioxide in the presence of a cetonitrile or methyl alcohol as cosolvents. Site-site fits with correct as ymptotic behavior have been developed for all potentials. The new potential energy surfaces can be used, along with the previously reported ones for c arbon dioxide and carbon dioxide-acetonitrile dimers, in fully ab initio si mulations of supercritical extraction processes. The physical interpretatio n of the features of the interaction potential energy surfaces resulting fr om the present approach challenges the established literature interpretatio ns in terms of electrostatics only.