Poster Theory and modeling at multiple scales for understanding supramolecular self-assembly, solvation effects, and gelation

摘要

We will present an overview of the multiscale modeling methods developed and employed in the Theory and Modeling Group at NINT, in particular, these attractive to the prediction of supramolecular interaction and solvation effects. Computational methodology based on a combination of the Koopmans' theorem and the multiconfigurational self-consistent field (MCSCF) method that we are developing [1] can be extended to enable calculation of Fukui functions for large systems. The statistical-mechanical three-dimensional reference interaction site model (3D-RISM) theory of solvation [2] is employed for prediction of the effect of nanocrystalline cellulose surface modification on its dispersion in non-polar solvents and ionic liquids [3].