New theoretical approaches to kinetics and application to prebiotic chemistry

Starting from our recently developed powerful framework for the simulation of the transformations of matter, including complex poly(a)morphic phase transitions (see “Faits marquants”), already under application to a panel of materials, in the coming years we will focus on the invention of new approaches to kinetics. In fact, despite the widely acknowledged importance of the “thermodynamics vs kinetics” competition in experimentally accessible systems, the kinetic theory of transformations is way behind the corresponding free energy landscape theory. Building upon our original topological tools to analyze changes in inter-atomic networks, we will address the challenge of directly extracting kinetic rates from molecular dynamics trajectories – exploiting high performance computing facilities – without passing through over-simplified models built upon transition state theory. The new techniques, already under study, will be highly beneficial also for the study of activated processes in liquid phase, including nucleation of crystals and prebiotic chemical reactions at hydrothermal conditions, as well as in the study of the physics of molecular systems and materials under extreme conditions, including the possibility of designing novel synthetic routes. Our research program will foster collaborations within IMPMC, and outside of it with world leaders in these fields, and will also lead to the delivery of software tools to the scientific community.