Early stages of phase selection in MOF formation observed in molecular Monte Carlo simulations.

ABSTRACT: Metal-organic frameworks (MOF) comprising metal nodes bridged by organic linkers show great promise because of their guest-specific gas sorption, separation, drug-delivery, and catalytic properties. The selection of metal node, organic linker, and synthesis conditions in principle offers engineered control over both structure and function. For MOFs to realise their potential and to become more than just promising materials, a degree of predictability in the synthesis and a better understanding of the self-assembly or initial growth processes is of paramount importance. Using cobalt succinate, a MOF that exhibits a variety of phases depending on synthesis temperature and ligand to metal ratio, as proof of concept, we present a molecular Monte Carlo approach that allows us to simulate the ea

SUBMITTER: Wells SA 

PROVIDER: S-EPMC9064057 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature