<br/>Here we present the results of three exciting opportunities to comprehensively investigate nanoporous materials through the use of molecular simulations. Tailoring and optimization of these materials include: 1) Polymer and organic molecules of intrinsic microporosity (PIMs and OMIMs), which will greatly enhance their suitability as heterogeneous catalysts, adsorbents and gas storage materials. 2) Stilbene containing alternating copolymers, semi-rigid amorphous copolymers, as new polyelectrolytes and other functionalizations for optical applications, and 3) ultra-thin molecular layer-by-layer polyamide membranes which can play a crucial role in the design and understanding of the next generation of reverse osmosis membranes. In all cases, it is anticipated that experimentalists will avoid the peril of performing a large number of difficult synthetic chemistry that would result in no enhancement of microporosity. Concurrent to the above goals, is the generation of large-data sets and the extraction of critical information from that data (e.g., structure factors to understand the intrinsic correlations between structure and properties/behavior) to catalyze materials breakthroughs.

Novel nanoporous materials: <i>In silico</i> design

251st National Meeting (2016)

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Novel nanoporous materials: In silico design