Séminaire PHENIX | Rocio Semino "From liquids to solid composites through a multiscale modelling lens"

Séminaire PHENIX

Madame  Rocio Semino Institut Charles Gerhardt, Université de Montpellier
presents a conference intitled

"From liquids to solid composites through a multiscale modelling lens"

In this seminar I will present a brief summary of what I’ve learnt from my research as a computational chemist in permanent interaction with experimentalists. In the first part of my talk I will discuss the structure and dynamics of charged species in liquid environments. In particular, I will describe what happens to the
Grotthuss mechanism when we add an aprotic solvent to water and how does an ionic liquid interact with a cyclodextrine in aqueous solution. I will then present an overview of my efforts to understand which are the microscopic parameters that influence interfacial compatibility of porous hybrid material/polymer binary composites, as well as which are those that affect their performances for challenging gas separations. I will conclude by introducing my current research and perspectives, which can be grouped into two main topics: extending my binary composites studies to the mesoscale to study phenomena such as nanoparticle aggregation and modelling the self-assembly of porous hybrid materials in solvothermal synthesis conditions at scales that range from the molecule to the nanoparticle.