Polarizable Force Field for CO(2) in M-MOF-74 Derived from Quantum Mechanics

[Image: see text] On the short term, carbon capture is a viable solution to reduce human-induced CO(2) emissions, which requires an energy efficient separation of CO(2). Metal–organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have been shown to be promising. Molecular simulation is a useful tool to predict the performance of MOFs even before the synthesis of the material. This reduces the experimental effort, and the selection process of the most suitable MOF for a particular application can be accelerated. To describe the interactions between open metal sites and guest molecules in molecular simulation is challenging. Polarizable force fields have potential to improve the description of such specific interactions. Previously, we tested the applicability of polarizable force fields for CO(2) in M-MOF-74 by verifying the ability to reproduce experimental measurements. Here, we develop a predictive polarizable force field for CO(2) in M-MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) without the requirement of experimental data. The force field is derived from energies predicted from quantum mechanics. The procedure is easily transferable to other MOFs. To incorporate explicit polarization, the induced dipole method is applied between the framework and the guest molecule. Atomic polarizabilities are assigned according to the literature. Only the Lennard-Jones parameters of the open metal sites are parameterized to reproduce energies from quantum mechanics. The created polarizable force field for CO(2) in M-MOF-74 can describe the adsorption well and even better than that in our previous work.