First principles parametrized force fields for porous coordination polymers and related systems: Development and application

Rochus Schmid, Ruh-Universität Bochum, Bochum, Germany

Details about the development and in particular the parametrization of the force field MOF-FF [1] will be presented. MOF-FF has been designed to describe porous coordination polymers like MOFs and related systems by a bonded but flexible molecular mechanics potential. The parameters are generated from DFT reference data of model systems with the idea of "sacrificing transferability for accuracy" in mind. A Genetic Algorithm and a redundant internal coordinate based objective function are used here. In the presentation the use of such a force field for the structure prediction of framework materials as an important application is briefly sketched.

[1] S. Bureekaew, S. Amirjalayer, M. Tafipolsky, C. Spickermann, T. K. Roy, R. Schmid, Phys. Stat. Sol. B 2013, 250, 1128-1141 (DOI:10.1002/pssb.201248460).