Molecular Dynamics Simulation and Monte Carlo Study of Transport and Structural Properties of Peba 1657 and 2533 Membranes Modified by Functionalized Poss-Peg Material Publisher



Pazirofteh M^{1, 2} ; Dehghani M³ ; Niazi S³ ; Mohammadi AH^{4, 5}
Source: Journal of Molecular Liquids Published:2017

Abstract

In this study, structural and transport mechanism and properties of two kinds of polyether block amide (PEBA 1657, PEBA 2533) membrane in presence of POSS-PEG functionalized nanoparticles were investigated by molecular dynamic simulation (MD). Monte Carlo technique was used to investigate transport properties of the simulated membranes. The wide-angle XRD (WAXD), mean square displacement (MSD), glass transition temperature (Tg) and sorption isotherm were studied to investigate the aforementioned mixed matrix membranes. Also, solubility, diffusivity, permeability and permselectivity of light gases (N2, CO2, CH4, O2, and H2) were investigated carefully by Materials Studio simulator. The results showed higher permeability for membranes with PEBA 2533 rather than the ones with PEBA 1657; this conclusion is also confirmed with the experimental results which are reported in the literature. But, for the permselectivity of membranes, the results were opposite of the permeability results. Tg for all membranes decreased by increasing the POSS-PEG nanoparticle content. Additionally, by comparing the results of the simulations with the results of literature, it is revealed that simulation results were in acceptable agreement by experiment results. © 2017 Elsevier B.V.