| Literature DB >> 23069936 |
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.Entities:
Year: 2012 PMID： 23069936 DOI： 10.1039/c2cp42319g
Source DB: PubMed Journal: Phys Chem Chem Phys ISSN： 1463-9076 Impact factor: 3.676