Experimental and modelling studies of binary mixtures: how Molecular Dynamics simulations can help in understanding unexpected chemical-physical properties
Francesca Mocci (University of Cagliari, Italy)
Liquid mixtures are of widespread use in many areas of chemistry, e.g. as solvents in chemical synthesis or separation sciences. In this talk I will present two examples of combined experimental and computational studies of binary mixtures. In the first, we use a combined experimental and modelling approach to study the structural organization of N-methyl-2-pyrrolidone + water mixtures. In the second one, I will present a combined NMR-MD approach aimed at understanding the solvation of the [PtCl6]2– anion in Water–Methanol and Water–Dimethoxyethane Binary Mixtures, and in particular why the 195Pt NMR varies with the organic component fraction in a very different way depending on the organic solvent used in the binary mixture.
2019-09-27 13:30 @ D401 (Saulėtekio av. 3, Vilnius).