Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks.

Reviewing the latest developments across the interdisciplinary area of metal–organic frameworks from an academic and industrial perspective

2009 Metal–organic frameworks issue Reviewing the latest developments across the interdisciplinary area of metal–organic frameworks from an academic and industrial perspective Please take a look at the issue 5 table of contents to access the other reviews. This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Mon...

Foldable interpenetrated metal-organic frameworks/carbon nanotubes thin film for lithium–sulfur batteries

Lithium-sulfur batteries are promising technologies for powering flexible devices due to their high energy density, low cost and environmental friendliness, when the insulating nature, shuttle effect and volume expansion of sulfur electrodes are well addressed. Here, we report a strategy of using foldable interpenetrated metal-organic frameworks/carbon nanotubes thin film for binder-free advanc...

Recent advances on simulation and theory of hydrogen storage in metal-organic frameworks and covalent organic frameworks.

This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal-organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studi...

Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks

Control of framework interpenetration for in situ modified hydroxyl functionalised IRMOFs.

By intimate control of reaction conditions, phase-pure crystalline porous metal-organic framework materials [Zn(4)O(L)(3)] with interpenetrated and non-interpenetrated structures can be synthesised. Under certain conditions, these reactions occur with concomitant deprotection of masked alcohols located on the organic links which yield accessible 'metal-binding' functional groups within the fram...