Deeg, Kathryn S.Borges, Daiane DamascenoOngari, DanieleRampal, NakulTalirz, LeopoldYakutovich, Aliaksandr, VHuck, Johanna M.Smit, Berend2020-06-072020-06-072020-06-072020-05-1310.1021/acsami.0c01659https://infoscience.epfl.ch/handle/20.500.14299/169153WOS:000535246100039We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine; more than 70 are better performers than the best experimental COFs and several perform similarly to Mg-MOF-74. We analyze the effect of pore topology on carbon capture performance to guide the development of improved carbon capture materials.Nanoscience & NanotechnologyMaterials Science, MultidisciplinaryScience & Technology - Other TopicsMaterials Sciencecarbon capturecovalent organic frameworksparasitic energygas separationmolecular simulationcharge equilibration methodgenetic algorithmdioxide capturecharge equilibrationco2 capturestorageadsorptiongasalgorithmsdatabasemethanetext::journal::journal article::research article