Abstract
| Language | English |
|---|---|
| Pages | 537-556 |
| Number of pages | 20 |
| Journal | Molecular Simulation |
| Volume | 40 |
| Issue number | 7-9 |
| Early online date | 5 Feb 2014 |
| DOIs | |
| Publication status | Published - 2014 |
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Keywords
- Monte Carlo simulation
- density functional theory
- adsorption
- MOFs
- open metal sites
- multiscale modelling
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Computational approaches to study adsorption in MOFs with unsaturated metal sites. / Fischer, Michael; Gomes, Jose R. B.; Jorge, Miguel.
In: Molecular Simulation, Vol. 40, No. 7-9, 2014, p. 537-556.Research output: Contribution to journal › Article
TY - JOUR
T1 - Computational approaches to study adsorption in MOFs with unsaturated metal sites
AU - Fischer, Michael
AU - Gomes, Jose R. B.
AU - Jorge, Miguel
PY - 2014
Y1 - 2014
N2 - 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.
AB - 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.
KW - Monte Carlo simulation
KW - density functional theory
KW - adsorption
KW - MOFs
KW - open metal sites
KW - multiscale modelling
U2 - 10.1080/08927022.2013.829228
DO - 10.1080/08927022.2013.829228
M3 - Article
VL - 40
SP - 537
EP - 556
JO - Molecular Simulation
T2 - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 7-9
ER -