How Molecular Modelling Tools Can Help in Mitigating Climate Change

In this contribution, we present some examples of how molecular modeling techniques (perturbation theory of complex fluids and molecular simulations) can help in reducing GHG emissions by applying them in cases where molecular information, thermophysical, and transport properties are needed to better design processes involving new refrigerants, aqueous amine solutions, and/or solid adsorbents for CO2 capture and separation. This work is part of a long-term project focused on developing general and reliable molecular models for the thermodynamic characterization of environmentally friendly systems, from their fundamental understanding to the design and optimization of the process.