Molecular simulations of adsorption and separation of acetylene and methane and their binary mixture on MOF-5, HKUST-1 and MOF-505 metal–organic frameworks
| Autor: | Vahid Sokhanvaran, Saeid Yeganegi, Mohammad Gholami |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
General Chemical Engineering
Inorganic chemistry chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Methane Metal chemistry.chemical_compound Adsorption Cluster (physics) Molecule General Materials Science Chemistry General Chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Copper 0104 chemical sciences Chemical engineering Acetylene Modeling and Simulation visual_art visual_art.visual_art_medium Metal-organic framework 0210 nano-technology Information Systems |
| Zdroj: | Molecular Simulation. 43:260-266 |
| ISSN: | 1029-0435 0892-7022 |
| DOI: | 10.1080/08927022.2016.1262036 |
| Popis: | In this work, the adsorption of acetylene and its binary mixture with methane on MOF-5, HKUST-1 and MOF-505 was studied using Grand Canonical Monte Carlo molecular simulations. The preferred adsorption sites of acetylene and methane molecules into metal–organic frameworks (MOFs) were investigated. The simulated adsorption isotherms of acetylene on MOF-5 and MOF-505 agreed well with the experimental ones without any reparameterisation of the potential parameters but for HKUST-1 the interaction parameters of the acetylene and copper ion were reparameterised. Comparisons of the calculated adsorption isotherms of acetylene in the studied MOFs showed that the MOF-5 had the lowest adsorption capacity. Our results revealed that guest molecules were most adsorbed on the entrance windows of the octagon pore of HKUST-1, while the preferred adsorption sites were large pores and on the metal ion cluster of MOF-505 and MOF-5, respectively. Adsorption of binary mixtures of methane and acetylene on MOF-5, HKUST-... |
| Databáze: | OpenAIRE |
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