In silico design of 2D and 3D covalent organic frameworks for methane storage applications

Published in Chem. Mater., 2018

Recommended citation: Mercado, Rocío et al. (2018). "In silico design of 2D and 3D covalent organic frameworks for methane storage applications." Chem. Mater. 30(15). 5069-5086. link

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Here, we present a database of 69 840 covalent organic frameworks assembled in silico from 666 distinct organic linkers and four established synthetic routes. Due to their light weights and high internal surface areas, we investigated the frameworks for methane storage applications using grand-canonical Monte Carlo simulations, and identified 300 promising methane storage materials. To encourage screening studies of these materials for other applications, all structures and their properties were made available on the Materials Cloud.

Recommended citation: Mercado, Rocío et al. (2018). “In silico design of 2D and 3D covalent organic frameworks for methane storage applications.” Chem. Mater. 30(15). 5069-5086.