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Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification

Li, Z; Zhang, Y; Liu, B; Chen, GJ; Smit, B

Liu, B (corresponding author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.; Smit, B (corresponding author), Ecole Polytech Fed Lausanne EPFL, Inst Sci & Ingn Chim Valais, Lab Mol Simulat LSMO, Rue Ind 17, CH-1951 Sion, Switzerland.

AICHE JOURNAL, 2021; 67 (7):

Abstract

In this study, traditional Monte Carlo simulation and density functional theory-based structural optimization methods were combined to screen computat......

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