(649e) Exploring the Boundaries of Gas Adsorption Via Randomly Generated Porous Materials

There continues to be tremendous interest in studying and developing new porous materials for gas storage and separations applications, and molecular simulations have played an integral role in guiding these efforts. Traditionally, molecular simulations have been used to help understand adsorption behavior in already synthesized materials, but increasingly they are being used to screen hypothetical materials in advance of their synthesis. Here, we describe a yet new role for molecular simulations: to discover the bounding behavior of gas adsorption in porous materials by screening practically all conceivable materials.

Our approach is to randomly generate a set of porous materials, simulate their gas adsorption behavior, and then generate subsequent populations by mutating those materials whose structure-property combinations were rare. We continue iteratively generating and mutating randomly generated materials until all structure-property combinations are equally represented (at which point the method has converged).

The resulting structure-property data provides a clear picture as to what gas adsorption behavior can practically be discovered in the universe of possible porous materials. We anticipate this approach to have an important impact in determining various â??best-caseâ? scenarios related to important applications such as hydrogen storage, carbon-dioxide capture, and various industrial separation processes.