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arXiv · 2312.05192

Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8

Cecilia M. S. Alvares·Rocio Semino
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Abstract

Despite the intense activity at the electronic and atomistic resolutions, coarse grained (CG) modeling of MOFs 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 (IBI) and Force Matching (FM) force fields for modeling ZIF-8 in three different coarse grained resolutions. Their ability of reproducing structure, elastic tensor and thermal expansion is evaluated and compared with that of MARTINI force-fields considered in previous work.[C. M. S. Alvares et al, J. Chem. Phys., 158, 194107 (2023).] Moreover, MARTINI and FM are evaluated in their ability of depicting 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 in 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 biomolecules communities, are deployed to model porous solids. We highlight the challenges of fitting CG force fields for these materials. This work opens the door to a whole new line of developments in the field of modeling MOFs and other porous crystalline solids.

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Cecilia M. S. Alvares, Rocio Semino. 2023-12-08. Force Matching and Iterative Boltzmann Inversion Coarse Grained Force Fields for ZIF-8. https://doi.org/10.1063/5.0190807

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