Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation.

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ID: 90980
2016
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Abstract
Polyamide (PA) membrane-based reverse-osmosis (RO) serves as one of the most important techniques for water desalination and purification. Fundamental understanding of PA RO membranes at the atomistic level is critical to enhance their separation capabilities, leading to significant societal and commercial benefits. In this paper, a fully atomistic molecular dynamics simulation was performed to investigate PA membrane. Our simulated cross-linked membrane exhibits structural properties similar to those reported in experiments. Our results also reveal the presence of small local two-layer slip structures in PA membrane with 70% cross-linking, primarily due to short-range anisotropic interactions among aromatic benzene rings. Inside the inhomogeneous polymeric structure of the membrane, water molecules show heterogeneous diffusivities and converge adjacent to polar groups. Increased diffusion of water molecules is observed through the less cross-linked pathways. The existence of the fast pathways for water permeation has no effect on membrane's salt rejections.
Reference Key
wei2016aromaticthe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Wei, Tao;Zhang, Lin;Zhao, Haiyang;Ma, Heng;Sajib, Md Symon Jahan;Jiang, Hua;Murad, Sohail;
Journal the journal of physical chemistry b
Year 2016
DOI
DOI not found
URL URL not found
Keywords
molecular dynamics simulations gold nanoparticles gold nanorod membrane permeation pegylated

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