In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications was written by Mercado, Rocio;Fu, Rueih-Sheng;Yakutovich, Aliaksandr V.;Talirz, Leopold;Haranczyk, Maciej;Smit, Berend. And the article was included in Chemistry of Materials in 2018.Recommanded Product: 5,8-Dibromoquinoxaline This article mentions the following:
We present a database of 69,840 largely novel covalent organic frameworks assembled in silico from 666 distinct organic linkers and 4 established synthetic routes. Due to their light weights and high internal surface areas, the frameworks are promising materials for CH4 storage applications. To assess their CH4 storage performance, we used grand-canonical Monte Carlo simulations to calculate their deliverable capacities. We demonstrate that the best structure, composed of C-C bonded triazine linkers in the tbd topol., has a predicted 65-bar deliverable capacity of 216 v STP/v, better than the best CH4 storage materials published to date. Using our approach, we also discovered other high-performing materials with 300 structures with calculated deliverable capacities >190 v STP/v and 10% of these outperforming 200 v STP/v. To encourage screening studies of these materials for other applications, all structures and their properties were made available on the Materials Cloud. In the experiment, the researchers used many compounds, for example, 5,8-Dibromoquinoxaline (cas: 148231-12-3Recommanded Product: 5,8-Dibromoquinoxaline).
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