Molecular modeling and simulation of polyamide membrane for forward osmosis process (original) (raw)

2017

Abstract

As a first step in studying the molecular-level water transport and reverse solute diffusion mechanisms in forward osmosis (FO) process, this paper presents the molecular modeling and simulation of a polyamide (PA) membrane used in FO. In this study, a repeat unit of the starting monomers (m-phenylenediamine (MPD) and trimesoyl chloride (TMC)) was first modeled and then packed into chain, forming a linear PA chain. Geometry optimization and partial charge calculations of the linear PA chain were undergone using Density Functional Theory (DFT) calculations. A fully atomistic molecular dynamics (MD) simulation of the PA chains was performed to create a final representative model of PA membrane. The generated dehydrated and linear (un-crosslinked) PA membrane structure obtained a density value which is in close agreement with recent experimental and other simulation results. In addition, the calculated small-angle x-ray scattering intensities show that the obtained PA membrane structur...

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