Force matching and iterative Boltzmann inversion coarse grained force fields for ZIF-8.

Abstract

Despite the intense activity at electronic and atomistic resolutions, coarse grained (CG) modeling of metal-organic frameworks remains largely unexplored. One of the main reasons for this is the lack of adequate CG force fields. In this work, we present iterative Boltzmann inversion and force matching (FM) force fields for modeling ZIF-8 at three different coarse grained resolutions. Their ability to reproduce structure, elastic tensor, and thermal expansion is evaluated and compared with that of MARTINI force fields considered in previous work [Alvares et al., J. Chem. Phys. 158, 194107 (2023)]. Moreover, MARTINI and FM are evaluated for their ability to depict the swing effect, a subtle phase transition ZIF-8 undergoes when loaded with guest molecules. Overall, we found that all our force fields reproduce structure reasonably well. Elastic constants and volume expansion results are analyzed, and the technical and conceptual challenges of reproducing them are explained. Force matching exhibits promising results for capturing the swing effect. This is the first time these CG methods, widely applied in polymer and biomolecule communities, are deployed to model porous solids. We highlight the challenges of fitting CG force fields for these materials.