Theoretical Prediction of Mechanical Strength and Desalination Performance of One-Atom-Thick Hydrocarbon Polymer in Pressure-Driven Separation.

One-atom-thick materials hold promise for the future of membrane-based gas purification and water filtration applications. However, there are a few investigations on the mechanical properties of these materials under pressure-driven condition. Here, by employing molecular simulation techniques and continuum mechanics simulation, we investigate the mechanical strength of two-dimensional hydrocarbon polymers containing sub-nanometer pores with various topologies. We demonstrate that the mechanical strengths of the membranes are correlated with their pore sizes and geometries. In addition, when the pore size of substrates is controlled within a reasonable range, all of the membrane candidates can withstand the practical hydraulic pressure of few megapascal. The studied materials also exhibit better seawater desalination performance as compared to the traditional polymeric reverse osmosis membrane. This work presents a new route to design new separation membrane, and also propose a simulation method to evaluate the mechanical strength and desalination performance.