Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO2/N2 mixtures |
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Authors: | Razavi Seyedeh Saleheh Hashemianzadeh Seyed Majid Karimi Hedayat |
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Institution: | (1) Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran; |
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Abstract: | Canonical Monte Carlo (CMC) simulations were carried out to investigate the behavior of CO2 and N2 mixtures upon adsorption on single walled carbon nanotubes (CNTs). In the simulation, all the particle–particle interactions
between CO2, N and C were modeled using Lennard-Jones (LJ) potential. To provide deep insight into the effect of pore width, temperature,
pressure and bulk composition on the adsorption behavior of CO2 /N2 mixtures, five different CNTs (6,6), (7,7), (8,8) (9,9) and (10,10) CNT] with diameters ranging from 0.807 to 1.35 nm, three
temperatures (300 323 and 343 K), six pressures (0.15, 2, 4, 6, 8 and 10 MPa), and three bulk mole compositions of carbon
dioxide (0.3 0.5 and 0.7) were tested. The results from all the simulation conditions investigated in this work show that
CNTs preferentially adsorb carbon dioxide relative to nitrogen in a binary mixture. The results are consistent with the hypothesis
that stronger interaction of one component with the nanotube surface results in a higher adsorption capacity compared to the
other component. An optimized pore size of D = 8.07 nm corresponding to (6, 6) CNT, at T = 300 K and P = 0.15 MPa at a bulk
mole composition of yCO2 =0.3 was identified in which carbon nanotubes demonstrate the greatest selectivity for separation of carbon dioxide relative
to nitrogen. In addition, it is worth pointing out that, under similar simulation conditions, CNTs exhibit higher selectivity
compared to other carbon-based materials carbon membrane polyimide (PI) and PI/multi-wall carbon nanotubes (MWCNTs)] for
CO2 adsorption. As a prototype, the selectivity of an equimolar mixture of CO2 /N2 for adsorption on (6, 6) CNTs at 300 K and 0.15 MPa reaches 9.68, which is considerably larger than that reported in carbon
membrane. Therefore, it can be concluded that carbon nanotubes can act as a capable adsorbent for adsorption/desorption of
CO2 in comparison with other carbon-based materials in the literature. |
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