Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs.

摘要: In this paper, we parametrized in a consistent way new force field for range of different zeolitic imidazolate framework systems (ZIF-8, ZIF-8(H), ZIF-8(Br), and ZIF-8(Cl)), extending the MOF-FF parametrization methodology two aspects. First, implemented possibility to use periodic reference data order prevent difficulty generating representative finite clusters. Second, optimizer based on covariance matrix adaptation evolutionary strategy (CMA-ES) was employed during process. We confirmed that CMA-ES, as state-of-the-art black box problems continuous variables, is more efficient versatile optimization than previous genetic algorithm. The obtained then validated with respect some static dynamic properties. Much effort spent ensure FF able describe crucial linker swing effect large number ZIF-8 derivatives. For reason, compared our ab initio molecular simulations found an accuracy comparable those by exchange–correlation functionals.