Molecular simulation of realistic membrane models of alkylated PEEK membranes

Elena Tocci (1) , Pluton Pullumbi (2)

1 Research Institute for Membrane Technology
2 CRCD - Centre de Recherche Claude Delorme [Jouy-en-Josas]

Atomistic molecular modelling has proven to be a useful tool for the investigation of transport properties of small gas molecules in polymer membrane matrices. The quality of the predictions of these properties based on molecular simulation depends principally on the quality of the membrane model. The predicted gas transport properties of small gas molecules in the same glassy polymer membrane show often a large scatter in gas diffusion and solubility simulated values. In order to reduce the scatter in predicted gas transport properties in glassy polymer membranes, numerical analysis of structural features of the membrane model is used for pre-selecting only the realistic ones for further simulations using transition state theory (TST) approach. Simulation results of gas solubility and diffusion in alkylated poly-ether-ether-ketone (PEEK) membranes will illustrate the approach.

Mots clés: Physical Sciences

Elena Tocci, Pluton Pullumbi. Molecular simulation of realistic membrane models of alkylated PEEK membranes. Molecular Simulation, 2006, 32 (02), pp.145-154. ⟨10.1080/08927020600654645⟩. ⟨hal-00516539⟩