Identifying pathways to metal-organic framework collapse during solvent activation with molecular simulations.

ABSTRACT: Metal-organic framework (MOF) materials are a vast family of nanoporous solids with potential applications ranging from drug delivery to environmental remediation. Application of MOFs in these scenarios is hindered, however, by difficulties in MOF 'activation' after initial synthesis - removal of the synthesis solvent from the pores to make the pore space accessible - often leading to framework collapse if improperly performed. While experimental studies have correlated collapse to specific solvent properties and conditions, the mechanism of activation-collapse is currently unknown. Developing this understanding would enable researchers to create better activation protocols for MOFs, accelerating discovery and process intensification. To achieve this goal, we simulated solvent removal usin

SUBMITTER: Manning JRH 

PROVIDER: S-EPMC10697055 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature