Molecular-layer-by-layer (mLbL) membrane materials might become an efficient alternative to producing clean water by reverse osmosis (RO). Molecular simulations can play a crucial role in the design and understanding of the next generation of RO membranes created from interfacial polymerization or from a mLbL. In this talk, I will described the progress made by atomistic simulations by describing several physicochemical properties of polyamide membranes formed from interfacial polymerization or from mLbL grown on a silicon wafer. Specifically, membranes comprised of meta-phenyldiamine (MPD), and benzene-1,3,5-tricarboxylic acid chloride (TMC) will be discussed including the critical validation and feedback processes, <i>i.e. </i>comparing with the experimental data produced in the DOW/NIST/PSU collaboration. This work illustrates how molecular simulations play a crucial role in the design and understanding of the next generation RO membranes, and more over how a synergistic collaboration between industry, government and academic can benefit the general scientific community.

Understanding the next generation reverse osmosis membranes from atomistic simulations

2019 Spring National Meeting

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