Computational Modeling of bio-MOFs for CO2/CH4 separations

Bio-metal organic frameworks (Bio-MOFs), composed of biocompatible metal cations and linker molecules such as amino acids, nucleobases and sugars, are considered as promising candidates for gas storage and separation due to their permanent porosity, chemical functionality and structural tunability....

Celý popis

Uložené v:
Podrobná bibliografia
Vydané v:Chemical engineering science Ročník 130; s. 120 - 128
Hlavní autori: Erucar, Ilknur, Keskin, Seda
Médium: Journal Article
Jazyk:English
Vydavateľské údaje: Elsevier Ltd 07.07.2015
Predmet:
CO2 separation
Metal organic frameworks
Molecular dynamics
Molecular simulations
Molecular dynamics
Metal organic frameworks
CO2 separation
Molecular simulations
ISSN:0009-2509, 1873-4405
On-line prístup:Získať plný text
Tagy: Pridať tag
Žiadne tagy, Buďte prvý, kto otaguje tento záznam!
Popis
Shrnutí:Bio-metal organic frameworks (Bio-MOFs), composed of biocompatible metal cations and linker molecules such as amino acids, nucleobases and sugars, are considered as promising candidates for gas storage and separation due to their permanent porosity, chemical functionality and structural tunability. In this study, detailed molecular simulations were performed to assess the potential of 10 different bio-MOFs in adsorption-based and membrane-based separation of CO2/CH4 mixtures. After showing the good agreement between experiments and molecular simulations for single-component adsorption isotherms of several gases in various bio-MOFs, adsorption selectivity and working capacity of these materials were predicted for CO2/CH4 separation. Membrane selectivity and gas permeability of bio-MOFs were computed considering flexibility of the structures in molecular simulations for the first time in the literature. Results showed that several bio-MOFs outperform widely studied MOFs and zeolites both in adsorption-based and membrane-based CO2/CH4 separations. Bio-MOF-1, bio-MOF-11 and bio-MOF-12 were identified as promising adsorbents and membranes for natural gas purification. [Display omitted] •Performances of 10 different bio-MOFs were evaluated for CO2/CH4 separations.•Simulation results were validated with experimental data.•Rigid and flexible EMD simulations were used to estimate gas permeabilities.•Adsorbent and membrane performances of bio-MOFs were compared with zeolites.•Several bio-MOFs were identified as promising adsorbents and membranes.
ISSN:0009-2509
1873-4405
DOI:10.1016/j.ces.2015.03.016