Authors: Stanislav R. Stoyanov and Andriy Kovalenko
Important problems in the frontiers of science and applied research face challenges arising from insufficient understanding of the underlying fundamental interactions. Advanced computational approaches, such as multiscale modeling, are capable fo revealing these interactions. Multiscale modeling couples theories of electronic structure, classical molecular structure, statistical behavior of multi-particle systems, and continuum properties of materials, so as to provide an insight into the underlying mechanisms and help accelerate rational design. We lead an extended multiscale computational modeling effort to study fundamental interactions in realistic systems of interest to heavy petroleum, soft matter, and plant biomass research. In this modeling framework, an essential method is the 3D-RISM-KH molecular theory of solvation that accounts properly for both non-electrostatic and electrostatic effective solvation forces, and reproduces structural and phase transitions in complex molecular liquids and solutions. This extended multiscale modeling effort is aimed at the development of computational platforms for rational design and process optimization in applied science and industrial R&D.
Keywords: 3D-RISM-KH molecular theory of solvation, solvation thermodynamics, molecular recognition, flocculation, asphaltene, ligno-hemicellulosic matrix