Molecular Simulations: A computational toolbox to predict, understand and rationally tailor the physicochemical properties of liquid and supercritical solvents and materials for sustainable chemical applications

Abstract

Molecular simulation techniques, following the principles of Classical/Quantum Statistical Mechanics, have become indispensable tools, not only for theoretical chemists and molecular physicists, but also for a wide spectrum of researchers working in a variety of other fields. Molecular simulations have served to obtain values of various physicochemical properties (often inaccessible experimentally), to verify molecular-based theories and to gain insight into the molecular principles underlying various processes. In such a way, their explanatory and predictive capabilities can be extremely helpful for the rational design of solvents and materials with tailored properties for specific applications.

In this lecture, a summary of our research efforts to address fundamental issues related to green and sustainable chemical applications using multi-scale molecular simulation techniques will be discussed. More specifically, our research studies focused on revealing novel aspects on the thermodynamics, structure and dynamics of:

1. Molecular and ionic liquids for energy storage applications
2. Nanoporous materials for greenhouse gas and water capture and purification.
3. Supercritical Fluids will be systematically presented. Future perspectives and open problems will also be outlined

This event is supported by the Polish National Agency for Academic Exchange, grant no. BPI/STE/2021/1/00034/U/00001

Duration of the lecture: 45 min + question time
All Warsaw-4-Phd students (and others) very welcome!