authors |
Fischer, M; Gomes, JRB; Jorge, M |
nationality |
International |
journal |
MOLECULAR SIMULATION |
author keywords |
Monte Carlo simulation; density functional theory; adsorption; MOFs; open metal sites; multiscale modelling |
keywords |
COVALENT ORGANIC FRAMEWORKS; HYDROGEN STORAGE MATERIALS; ZEOLITIC IMIDAZOLATE FRAMEWORKS; MOLECULAR SIMULATION; AB-INITIO; GAS-ADSORPTION; CO2 ADSORPTION; COORDINATION SITES; ACETYLENE STORAGE; METHANE STORAGE |
abstract |
Metal-organic frameworks (MOFs) with coordinatively unsaturated sites (CUS) offer interesting possibilities for tuning the affinity of these materials towards certain adsorbates, potentially increasing their selectivity and storage capacity. From a modelling point of view, however, they pose a significant challenge due to the inability of conventional force-fields for dealing with these specific interactions. In this paper, we review recent developments in the application of quantum-mechanical (QM) methods and classical molecular simulations to understand and predict adsorption in MOFs with CUS. We find that hybrid approaches that incorporate QM-based information into classical models are able to provide dramatically improved adsorption predictions relative to conventional force-fields, while yielding a realistic description of the adsorption mechanism in these materials. |
publisher |
TAYLOR & FRANCIS LTD |
issn |
0892-7022 |
year published |
2014 |
volume |
40 |
issue |
07-Sep |
beginning page |
537 |
ending page |
556 |
digital object identifier (doi) |
10.1080/08927022.2013.829228 |
web of science category |
Chemistry, Physical; Physics, Atomic, Molecular & Chemical |
subject category |
Chemistry; Physics |
unique article identifier |
WOS:000330685300003
|