Simulation of metal-organic framework self-assembly

Phys Chem Chem Phys. 2015 Apr 14;17(14):8649-52. doi: 10.1039/c5cp00379b. Epub 2015 Mar 13.

Abstract

Spontaneous growth of metal-organic frameworks (MOFs) composed of metal ions and 4,4'-bipyridine ligands was successfully demonstrated by molecular dynamics simulations, starting from a random initial placement of the metals and the ligands. The effect of the metal-ligand binding strength upon the MOF self-assembly was investigated. We found that the metal-ligand binding strength should be within a window around the optimum values for the regular MOF growth.