University of Alberta
Andriy Kovalenko is Senior Research Officer at the National Institute for Nanotechnology, and Adjunct Professor in the Department of Mechanical Engineering at the University of Alberta, Edmonton, Canada. He earned his PhD degree (1993) in Theoretical and Mathematical Physics from Lviv State University, Bogolyubov’s Institute. Dr. Kovalenko has been developing methodology and software implementation of statistical-mechanical, molecular theory of solvation, coupling it with electronic structure theories, molecular simulations, and docking protocols in a platform of predictive multiscale theory and modeling of chemical, supramolecular, and biomolecular systems for new advances of a general framework of multiscale methods.
His focus is development of theoretical methods capable of predicting the behaviour of nanosystems. He proposed the statistical-mechanical 3D molecular theory of solvation (a.k.a. 3D-RISM-KH), which bridges the gap between electronic structure, atomistic simulations, and system functioning. He self-consistently coupled 3D-RISM-KH with embedded/Kohn-Sham DFT in a multiscale description of electronic structure in solution. He coupled 3D-RISM-KH with molecular dynamics (MD) and coarse-grained dissipative particle dynamics (DPD) simulations for complex macro/supramolecular systems in solution. He developed molecular theories for electrochemistry of electrolyte solutions sorbed in nanoporous materials and mass transport of solutions in confined geometries. He applied these methods to predict the properties of various realistic nanosystems and processes: electronic and solvation structure and thermodynamics of complex molecular liquids, solutions, solid-liquid and liquid-liquid interfaces; supercapacitors and electrosorption cells; chemical reactions and nanocatalysis in solution; polymers melts and solutions; nanoparticle transport across liquid interfaces; self-assembly, conformational stability and aggregation of supramolecules and biomolecules in solution.