A coarse-grained simulation toolkit for metal–organic framework synthesis

Abstract

To gain a better understanding of the processes with which metal–organic frameworks (MOFs) self-assemble, we construct a coarse-grained simulation toolkit to model the growth of a wide variety of MOF structure types. We employ the topology and symmetry of the underlying net of the framework structure to design building blocks that correspond to MOF components. Sphere-union polyhedra are constructed to model MOF nodes by choosing the types and positions of simulation beads, as well as the specific interactions between them, to correspond to the node coordination and local symmetry. The simulated linkers are composed of a shape defined by their coordination environment, combined with linker-end facets that allow for chemically and orientationally specific binding with the node. We compile a modular self-assembly model simulation kit and we implement the successful computational self-assembly of 34 MOF nets.