Modelling facilitated transport in Polyvinyl amine membranes for CO2 capture: insights from Molecular Dynamics and PC-SAFT EoS.

In the context of CO2 removal from gas streams, the project NANOMEMC2 (www.nanomemc2.eu) focuses on Facilitated Transport (FT) membranes based on Polyvinyl mine (PVAm). Such materials bear amine groups that, in presence of humidity, promote reactions that boost the transport of CO2 while not affecting the other gases. A possible reaction route is shown in Figure 1. Very few modelling studies are present in the literature concerning these fixed sites FT membranes despite their selectivity comparable to the most common absorption processes. Aim of the present work is to provide a detailad deep investigation on the transport properties of PVAm, to partially fill this lack, for the ternary system of CO2/H2O/PVAm. Molecular Dynamics (MD) and PC-SAFT1 Equation of State (EoS) were used to achieve a reliable interpretation of the physical sorption process of CO2 in such a complex, strongly polar environment.