MOLECULAR DETAILS OF SORPTION AND DIFFUSION OF CO2 IN AMINE-PIM-1

Polymers of intrinsic microporosity (PIMs) are emerging materials for potential use as efficient gas separation membranes. They show high gas permeability, large free volume and great sorption capacity[1]. This work focuses on a novel Amine-PIM-1, which shows higher CO2 uptake and higher CO2/N2 sorption selectivity than the parent polymer (PIM-1) due to the specific CO2-Amine interactions [2]. Atomistic modelling techniques will be used to investigate this behavior through a detailed analysis of the morphology and transport properties in Amine-PIM-1. The theoretical results will be compared to experimental data. Gas transport properties (diffusion, solubility and permeation coefficients) and the free volume distribution [3] will be discussed in view of the successful application of these membranes for CO2 separation. Acknowledgements The work leading to these results has received funding from the European Union's Seventh Framework Program (FP7/2007-2013) under grant agreement n° 608490, project M4CO2. Keywords: (Amine-PIM-1 polymer; molecular dynamics, transport properties, free volume, gas-separation) References [1] P.M. Budd, N.B. McKeown, J. Memb. Sci. 325, 851-860, (2008). [2] C.R. Mason, L. Maynard-Atem, Macromolecules. 47, 1021-1029, (2014). [3] E. Tocci, L. De Lorenzo, Macromolecules. 47, 7900-7916, (2014).