Force field development from periodic density functional theory calculations for gas separation applications using metal–organic frameworks

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Here, we present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving MOF-74 and related frameworks, where conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The introduced DFT-derived force fields predict the adsorption of CO₂, H₂O, and CH₄ inside these frameworks much more accurately than other common force fields.

Recommended citation: Mercado, Rocío et al. (2016). “Force field development from periodic density functional theory calculations for gas separation applications using metal–organic frameworks.” J. Phys. Chem. C. 120(23). 12590-12604.