470816 Exploring the Boundaries of Gas Adsorption Via Randomly Generated Porous 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 “best-case” scenarios related to important applications such as hydrogen storage, carbon-dioxide capture, and various industrial separation processes.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum