Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems - Archive ouverte HAL Access content directly
Journal Articles Microporous and Mesoporous Materials Year : 2017

Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems

(1) , (1, 2) , (3) , (1)
1
2
3

Abstract

The influence of defects at the metal-organic framework (MOF) surface on the microscopic structure of a MOF/polymer composite has been studied by a computational methodology that combines density functional theory calculations with force field-based molecular dynamics simulations. This has been applied to composites formed by ZIF-8 and two different polymers of intrinsic microporosity: PIM-1 and PIM-EA-TB. Analysis of the MOF/polymer interactions, surface coverage, polymer conformation/stiffness and a full characterization of the interfacial voids are provided. We found that, although the nature of the MOF/polymer interactions changes in the presence of defects, the coverage and conformation of the polymer, as well as the morphology of the "interfacial microvoids" remain practically unchanged from a microscopic point of view. These results suggest that there is no microscopic evidence that defective MOF surfaces drastically change the geometry of the MOF/polymer interface and the strength of the physisorption-type interactions in play. (C) 2017 Elsevier Inc. All rights reserved.
Fichier principal
Vignette du fichier
Semino et al. - Role of MOF surface defects on the microscopic str.pdf (1.45 Mo) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

hal-01631750 , version 1 (08-06-2018)

Identifiers

Cite

Rocio Semino, Naseem A. Ramsahye, Aziz Ghoufi, Guillaume Maurin. Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems. Microporous and Mesoporous Materials, 2017, 254, pp.184-191. ⟨10.1016/j.micromeso.2017.02.031⟩. ⟨hal-01631750⟩
163 View
304 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More