Understanding the origins of metal-organic framework/polymer compatibility.

ABSTRACT: The microscopic interfacial structures for a series of metal-organic framework/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations. These predictions are correlated with experimental findings to unravel the structure-compatibility relationship of the MOF/polymer pairs. The relative contributions of the intermolecular MOF/polymer interactions and the flexibility/rigidity of the polymer with respect to the microscopic structure of the interface are rationalized, and their impact on the compatibility of the two components in the resulting composite is discussed. The most compatible pairs

SUBMITTER: Semino R 

PROVIDER: S-EPMC5868319 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature