Speaker: Prof. Luis M. Varela, from Nanomaterials, Photonics and Soft Matter Group (Nafomat), University of Santiago de Compostela, Spain
Title: Classical, quantum and AI-based simulations of ionic liquids
Abstract: The seminar will review USC Nafomat's group 20 years of computer simulations of ionic liquids and their mixtures with molecular cosolvents, salts of electrochemical interest, polymers and molecular gases (ammonia, hydrogen) both in bulk conditions and at the electrochemical interface. Moreover, the behaviour of these systems in highly nanoconfined situations will also be considered. Special attention will be paid to the development of novel neural network-based force fields to achieve ab initio precision with conventional classical molecular dynamics, which currently constitute the frontier of the team's theoretical research. Issues regarding the predictions of chemical reactions with these novel force fields will explicitly be considered, and future directions of research in the group discussed.