Calculation and visualization of free energy barriers for several VOCs and TNT in HKUST-1.
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.
Institute for Materials and Processes, University of Edinburgh, Edinburgh, UK. Lev.Sarkisov@ed.ac.uk
Lev
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Sarkisov