Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm
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 comb...
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| Vydáno v: | The Journal of chemical physics Ročník 155; číslo 23; s. 234114 |
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| Hlavní autoři: | , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
United States
21.12.2021
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| ISSN: | 1089-7690, 1089-7690 |
| On-line přístup: | Zjistit podrobnosti o přístupu |
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| Shrnutí: | 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. |
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| Bibliografie: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 1089-7690 1089-7690 |
| DOI: | 10.1063/5.0064378 |