Soutenance d'HDR Rocio Semino | PHENIX

My research activities are focused on investigating equilibrium, non-equilibrium and reactive processes either in solution or within the porosity of solid materials via computer simulation techniques and data-science-based approaches. These contributions aim to answer questions in the energy and environment domains, with a particular focus on accelerating materials discovery for CO2 capture membrane-based technologies based on zeolites, metal-organic frameworks (MOFs), and their polymer-based binary composites. Some of the general questions that I have studied during these past years are: what makes a MOF/polymer pair compatible? Are compatibility and gas separation performance correlated? Can we identify synthesisable materials out of a large database of hypothetical materials? What are the chemical species in solution during the first stages of formation of a MOF? What are the underlying mechanisms of MOF self-assembly? In my HDR defense, I will give partial answers to these questions.