Boone Paul, Wilmer Christopher E
Department of Chemical and Petroleum Engineering, University of Pittsburgh, 3700 O'Hara Street, Pittsburgh, Pennsylvania 15261, USA.
J Chem Phys. 2021 Dec 21;155(23):234114. doi: 10.1063/5.0064378.
We describe an updated algorithm for efficiently exploring structure-property spaces relating to physisorption of gases in porous materials. This algorithm uses previously described "pseudomaterials," which are crystals of randomly arranged and parameterized Lennard-Jones spheres, and combines it with a new iterative mutation exploration method. This algorithm is significantly more efficient at sampling the structure-property space than previously reported methods. For the sake of benchmarking to prior work, we apply this method to exploring methane adsorption at 35 bars (298 K) and void fraction as the main structure-property combination. We demonstrate the effect and importance of the changes that were required to increase efficiency over prior methods. The most important changes were (1) using "discrete" mutations less often, (2) decreasing degrees of freedom, and (3) removing biasing from mutations on bounded parameters.
