碳纤维
材料科学
共价键
生物信息学
公制(单位)
胺气处理
纳米技术
拓扑(电路)
计算机科学
有机化学
化学
复合材料
经济
运营管理
组合数学
复合数
基因
生物化学
数学
作者
Kathryn S. Deeg,Daiane Damasceno Borges,Daniele Ongari,Nakul Rampal,Leopold Talirz,Aliaksandr V. Yakutovich,Johanna M. Huck,Berend Smit
标识
DOI:10.1021/acsami.0c01659
摘要
We 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.
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