Molecular fragmentation simple model system

Solvation behavior can be effectively predicted using electronic structure methods coupled with solvation methods, for example, the combination of continuum solvation methods such as COSMO with DFT as implemented in DMoF of Accelrys Materials Studio. An attractive alternative is statistical-mechanical 3D-RISM-KH molecular theory of solvation that predicts, from the first principles, the solvation structure and thermodynamics of solvated macromolecules with full molecular detail at the level of molecular simulation. In particular, this is illustrated here on the adsorption of bitumen fragments on zeolite nanoparticles. Furthermore, we have shown that the self-consistent field combinations of the KS-DFT and the OFE method with 3D-RISM-KH can predict electronic and solvation structure, and properties of various macromolecules in solution in a wide range of solvent composition and thermodynamic conditions. This includes the electronic structure, geometry optimization, reaction modeling with transition states, spectroscopic properties, adsorption strength and arrangement, supramolecular self-assembly,"and other effects for macromolecular systems in pure solvents, solvent mixtures, electrolyte solutions, " ionic liquids, and simple and complex solvents confined in nanoporous materials. Currently, the self-consistent field KS-DFT/3D-RISM-KH multiscale method is available only in the ADF software. 

---