Metal-organic frameworks (MOFs) are characterized by their large surface areas as well as their tunable and flexible structures. Since there are countless linker/center combinations to form a MOF, computer simulations prove useful when trying to simulate different experiments using MOFs. Their flexible polarizable structures require accurate representation of force fields (interatomic potentials) for molecular simulations. These force fields represent the interactions between molecules and atoms in a MOF. Flexibility allows for low-frequency modes of motion such as bond stretching, angle bending, and torsion twisting to be included while polarizability improves the response of atoms to electric fields. Many MOF force fields used today are rigid and do not include polarizability effects. We performed density functional theory (DFT) calculations to extract the forces on each atom at different geometric configurations. These forces were then used to develop flexibility parameters through least squares regression. The parameters will later be used to create flexible polarizable forcefields for MOFs in the CoRE MOF database. The forcefields are then going to be used to screen MOFs to use in membranes for the separation of helium from methane and hydrogen from oxygen.

Flexible polarizable force fields for MOFs

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