Coarse Grained modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force Fields (2302.04263v2)

Abstract: In this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure, lattice parameters, thermal expansion, elastic constants and guest-induced swing effect is evaluated. We find that MARTINI force fields successfully capture the structural properties of the MOF for different degrees of coarsening. Lattice parameter at ambient conditions is overall well reproduced, with MARTINI 2.0 models however having the tendency to slightly overestimate it. The trend of having higher values of C11 elastic constants than C12 is well reproduced by all models, although no particular model excelled in accurately reproducing all elastic constants simultaneously. Amongst the possibilities tested, the choice of bead flavors within a particular MARTINI version appears to have a less critical impact in the simulated properties. None of the CG models investigated were able capture the swing effect within the scope of MD simulations. A perspective on the importance of having a proper LJ parametrization for modeling guest-MOF and MOF-MOF interactions is highlighted. We hope that this work will act as a springboard to the use of MARTINI models within the MOF simulations community.