Development of a Transferable Force Field between Metal-Organic Framework and Its Polymorph

K Kim and J Kim, ACS OMEGA, 8, 44328-44337 (2023).

DOI: 10.1021/acsomega.3c06937

Conventionally, force fields for specific metal-organic frameworks (MOFs) are derived from quantum chemical simulations, but this method can be computationally intensive, especially in cases for large MOF structures. In this work, we devise a methodology to reduce the force field derivation costs by replacing the original MOF with a smaller polymorphic structure, with the hypothesis that the force field parameters will be transferrable among chemically identical, polymorphic MOF structures. Specifically, we demonstrate this transferability in MOF-177 structure for H2O and NH3 gas molecules and show that the force field parameters derived from a smaller polymorphic MOF-177 can be used accurately to the original MOF-177 structure. This methodology can accelerate the development of force field parameters for large porous materials, in which computational costs for conventional methods are expensive.

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