Issue 44, 2012
From the journal:

Physical Chemistry Chemical Physics

Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1†

Lev Sarkisov*a  

* Corresponding authors

a Institute for Materials and Processes, University of Edinburgh, Edinburgh, UK
E-mail: Lev.Sarkisov@ed.ac.uk
Fax: +44 (0)131 650 6551
Tel: +44 (0)131 650 4862

Abstract

A simple protocol based on a lattice representation of the porous space is proposed to locate and characterize the free energy bottle-necks in rigid metal organic frameworks. As an illustration we apply this method to HKUST-1 to demonstrate that there are impassable free energy barriers for molecules of trinitrotoluene in this structure.

Graphical abstract: Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1

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Article information

DOI
https://doi.org/10.1039/C2CP42319G
Article type
Paper
Submitted
08 Jul 2012
Accepted
01 Oct 2012
First published
01 Oct 2012

Phys. Chem. Chem. Phys., 2012,14, 15438-15444

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Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1

L. Sarkisov, Phys. Chem. Chem. Phys., 2012, 14, 15438 DOI: 10.1039/C2CP42319G

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