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/content/aip/journal/jcp/143/12/10.1063/1.4929609
1.
1.R. K. Pachauri, M. R. Allen, V. R. Barros, J. Broome, W. Cramer, R. Christ, J. A. Church, L. Clarke, Q. Dahe, P. Dasgupta, N. K. Dubash, O. Edenhofer, I. Elgizouli, C. B. Field, P. Forster, P. Friedlingstein, J. Fuglestvedt, L. Gomez-Echeverri, S. Hallegatte, G. Hegerl, M. Howden, K. Jiang, B. Jimenez Cisneros, V. Kattsov, H. Lee, K. J. Mach, J. Marotzke, M. D. Mastrandrea, L. Meyer, J. Minx, Y. Mulugetta, K. O’Brien, M. Oppenheimer, J. J. Pereira, R. Pichs-Madruga, G.-K. Plattner, H.-O. Pörtner, S. B. Power, B. Preston, N. H. Ravindranath, A. Reisinger, K. Riahi, M. Rusticucci, R. Scholes, K. Seyboth, Y. Sokona, R. Stavins, T. F. Stocker, P. Tschakert, D. van Vuuren, and J.-P. van Ypersele, IPCC, 2014: Climate Change 2014: Synthesis Report. Contribution of Working Groups I, II and III to the Fifth Assessment Report of the Intergovernmental Panel on Climate Change, edited by R. Pachauri and L. Meyer (IPCC, Geneva, Switzerland), 151 pp., http://hdl.handle.net/10013/epic.45156.
2.
2.D. M. D’Alessandro, B. Smit, and J. R. Long, “Carbon dioxide capture: Prospects for new materials,” Angew. Chem., Int. Ed. 49, 60586082 (2010).
http://dx.doi.org/10.1002/anie.201000431
3.
3.A. D. Ellerman, Markets for Clean Air: The U.S. Acid Rain Program (Cambridge University Press, 2000).
4.
4.F. L. Darkrim, P. Malbrunot, and G. P. Tartaglia, “Review of hydrogen storage by adsorption in carbon nanotubes,” Int. J. Hydrogen Energy 27, 193202 (2002).
http://dx.doi.org/10.1016/S0360-3199(01)00103-3
5.
5.M. J. O’Connell, Carbon Nanotubes: Properties and Applications (CRC Press, 2006).
6.
6.X. Ren, C. Chen, M. Nagatsu, and X. Wang, “Carbon nanotubes as adsorbents in environmental pollution management: A review,” Chem. Eng. J. 170, 395410 (2011).
http://dx.doi.org/10.1016/j.cej.2010.08.045
7.
7.E. J. Bottani and J. M. D. Tascón, Adsorption by Carbons: Novel Carbon Adsorbents (Elsevier, 2011).
8.
8.A. V. Eletskii, “Sorption properties of carbon nanostructures,” Phys.-Usp. 47, 11191154 (2004).
http://dx.doi.org/10.1070/PU2004v047n11ABEH002017
9.
9.L. Liu and S. K. Bhatia, “Molecular simulation of CO2 adsorption in the presence of water in single-walled carbon nanotubes,” J. Phys. Chem. C 117, 1347913491 (2013).
http://dx.doi.org/10.1021/jp403477y
10.
10.X. Peng, D. Cao, and W. Wang, “Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5,” Chem. Eng. Sci. 66, 22662276 (2011).
http://dx.doi.org/10.1016/j.ces.2011.02.044
11.
11.P. Kowalczyk, S. Furmaniak, P. A. Gauden, and A. P. Terzyk, “Optimal single-walled carbon nanotube vessels for short-term reversible storage of carbon dioxide at ambient temperatures,” J. Phys. Chem. C 114, 2146521473 (2010).
http://dx.doi.org/10.1021/jp106547j
12.
12.A. Cao, H. Zhu, X. Zhang, X. Li, D. Ruan, C. Xu, B. Wei, J. Liang, and D. Wu, “Hydrogen storage of dense-aligned carbon nanotubes,” Chem. Phys. Lett. 342, 510514 (2001).
http://dx.doi.org/10.1016/S0009-2614(01)00619-4
13.
13.D. Zilli, P. R. Bonelli, and A. L. Cukierman, “Effect of alignment on adsorption characteristics of self-oriented multi-walled carbon nanotube arrays,” Nanotechnology 17, 51365141 (2006).
http://dx.doi.org/10.1088/0957-4484/17/20/016
14.
14.S. Agnihotri, J. P. B. Mota, M. Rostam-Abadi, and M. J. Rood, “Structural characterization of single-walled carbon nanotube bundles by experiment and molecular simulation,” Langmuir 21, 896904 (2005).
http://dx.doi.org/10.1021/la047662c
15.
15.F. J. A. L. Cruz, I. A. A. C. Esteves, and J. P. B. Mota, “Adsorption of light alkanes and alkenes onto single-walled carbon nanotube bundles: Langmuirian analysis and molecular simulations,” Colloids Surf., A 357, 4352 (2010).
http://dx.doi.org/10.1016/j.colsurfa.2009.09.002
16.
16.W. Shi and J. Johnson, “Gas adsorption on heterogeneous single-walled carbon nanotube bundles,” Phys. Rev. Lett. 91, 015504 (2003).
http://dx.doi.org/10.1103/PhysRevLett.91.015504
17.
17.S. Agnihotri, J. P. B. Mota, M. Rostam-Abadi, and M. J. Rood, “Adsorption site analysis of impurity embedded single-walled carbon nanotube bundles,” Carbon 44, 23762383 (2006).
http://dx.doi.org/10.1016/j.carbon.2006.05.038
18.
18.F. J. A. L. Cruz, I. A. A. C. Esteves, S. Agnihotri, and J. P. B. Mota, “Adsorption equilibria of light organics on single-walled carbon nanotube heterogeneous bundles: Thermodynamical aspects,” J. Phys. Chem. C 115, 26222629 (2011).
http://dx.doi.org/10.1021/jp108120h
19.
19.J. J. Cannon, T. J. H. Vlugt, D. Dubbeldam, S. Maruyama, and J. Shiomi, “Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles,” J. Phys. Chem. B 116, 98129819 (2012).
http://dx.doi.org/10.1021/jp3039225
20.
20.F. Cruz and J. Mota, “Thermodynamics of adsorption of light alkanes and alkenes in single-walled carbon nanotube bundles,” Phys. Rev. B 79, 165426 (2009).
http://dx.doi.org/10.1103/PhysRevB.79.165426
21.
21.M. Rahimi, J. K. Singh, D. J. Babu, J. J. Schneider, and F. Müller-Plathe, “Understanding carbon dioxide adsorption in carbon nanotube arrays: Molecular simulation and adsorption measurements,” J. Phys. Chem. C 117, 1349213501 (2013).
http://dx.doi.org/10.1021/jp403624c
22.
22.D. J. Babu, M. Lange, G. Cherkashinin, A. Issanin, R. Staudt, and J. J. Schneider, “Gas adsorption studies of CO2 and N2 in spatially aligned double-walled carbon nanotube arrays,” Carbon 61, 616623 (2013).
http://dx.doi.org/10.1016/j.carbon.2013.05.045
23.
23.R. Joshi, J. Engstler, L. Houben, M. B. Sadan, A. Weidenkaff, P. Mandaliev, A. Issanin, and J. J. Schneider, “Catalyst composition, morphology and reaction pathway in the growth of ‘super-long’ carbon nanotubes,” ChemCatChem 2, 10691073 (2010).
http://dx.doi.org/10.1002/cctc.201000037
24.
24.J. G. Harris and K. H. Yung, “Carbon dioxide’s liquid-vapor coexistence curve and critical properties as predicted by a simple molecular model,” J. Phys. Chem. 99, 1202112024 (1995).
http://dx.doi.org/10.1021/j100031a034
25.
25.M. H. Ketko, G. Kamath, and J. J. Potoff, “Development of an optimized intermolecular potential for sulfur dioxide,” J. Phys. Chem. B 115, 49494954 (2011).
http://dx.doi.org/10.1021/jp2010524
26.
26.W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, “A second generation force field for the simulation of proteins, nucleic acids, and organic molecules,” J. Am. Chem. Soc. 117, 51795197 (1995).
http://dx.doi.org/10.1021/ja00124a002
27.
27.U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, “A smooth particle mesh Ewald method,” J. Chem. Phys. 103, 8577 (1995).
http://dx.doi.org/10.1063/1.470117
28.
28.M. L. Greenfield and D. N. Theodorou, “Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene,” Macromolecules 26, 54615472 (1993).
http://dx.doi.org/10.1021/ma00072a026
29.
29.J. Jiang and S. I. Sandler, “Separation of CO2 and N2 by adsorption in C168 schwarzite: A combination of quantum mechanics and molecular simulation study,” J. Am. Chem. Soc. 127, 1198911997 (2005).
http://dx.doi.org/10.1021/ja0424575
30.
30.R. Babarao, Z. Hu, J. Jiang, S. Chempath, and S. I. Sandler, “Storage and separation of CO2 and CH4 in silicalite, C168 schwarzite, and IRMOF-1: A comparative study from Monte Carlo simulation,” Langmuir 23, 659666 (2007).
http://dx.doi.org/10.1021/la062289p
31.
31.D. J. Babu, S. Yadav, T. Heinlein, G. Cherkashinin, and J. J. Schneider, “Carbon dioxide plasma as a versatile medium for purification and functionalization of vertically aligned carbon nanotubes,” J. Phys. Chem. C 118, 1202812034 (2014).
http://dx.doi.org/10.1021/jp5027515
32.
32.D. J. Babu, S. N. Varanakkottu, A. Eifert, D. de Koning, G. Cherkashinin, S. Hardt, and J. J. Schneider, “Inscribing wettability gradients onto superhydrophobic carbon nanotube surfaces,” Adv. Mater. Interfaces 1, 1300049 (2014).
http://dx.doi.org/10.1002/admi.201300049
33.
33.T. Yamada, T. Namai, K. Hata, D. N. Futaba, K. Mizuno, J. Fan, M. Yudasaka, M. Yumura, and S. Iijima, “Size-selective growth of double-walled carbon nanotube forests from engineered iron catalysts,” Nat. Nanotechnol. 1, 131136 (2006).
http://dx.doi.org/10.1038/nnano.2006.95
34.
34.B. Zhao, D. N. Futaba, S. Yasuda, M. Akoshima, T. Yamada, and K. Hata, “Exploring advantages of diverse carbon nanotube forests with tailored structures synthesized by supergrowth from engineered catalysts,” ACS Nano 3, 108114 (2009).
http://dx.doi.org/10.1021/nn800648a
35.
35.M. De Volder and A. J. Hart, “Engineering hierarchical nanostructures by elastocapillary self-assembly,” Angew. Chem., Int. Ed. 52, 24122425 (2013).
http://dx.doi.org/10.1002/anie.201205944
36.
36.D. N. Futaba, K. Hata, T. Yamada, T. Hiraoka, Y. Hayamizu, Y. Kakudate, O. Tanaike, H. Hatori, M. Yumura, and S. Iijima, “Shape-engineerable and highly densely packed single-walled carbon nanotubes and their application as super-capacitor electrodes,” Nat. Mater. 5, 987994 (2006).
http://dx.doi.org/10.1038/nmat1782
37.
37.H.-J. Butt, K. Graf, and M. Kappl, Physics and Chemistry of Interfaces (John Wiley & Sons, 2006).
38.
38.I. Langmuir, “The adsorption of gases on plane surfaces of glass, mica and platinum,” J. Am. Chem. Soc. 40, 13611403 (1918).
http://dx.doi.org/10.1021/ja02242a004
39.
39.H. Freundlich, Kapillarchemie (Akademische Verlagsgesellschaft, Wiesbaden, Germany, 1909).
40.
40.See supplementary material at http://dx.doi.org/10.1063/1.4929609 for the simulation data, best, and worst fits of Langmuir and Freundlich of excess adsorption isotherms of CO2 in double-walled carbon nanotube arrays.[Supplementary Material]
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/content/aip/journal/jcp/143/12/10.1063/1.4929609
2015-09-22
2016-06-26

Abstract

Grand-canonical Monte Carlo simulations and adsorption experiments are combined to find the optimized carbon nanotube (CNT) arrays for gas adsorption at low pressures and 303 K. Bundles of 3D aligned double-walled carbon nanotube (DWCNT) with inner diameter of 8 nm and different intertube distances were made experimentally. The experimental results show that decreasing intertube distance leads to a significant enhancement in carbon-dioxide (CO) adsorption capacity at 1 bar. The molecular simulation study on CO adsorption onto bundles of 3D aligned DWCNT with inner diameters of 1, 3, and 8 nm and intertube distance of 0-15 nm shows that the intertube distance plays a more important role than the CNT diameter. The simulation results show that decreasing the intertube distance up to 1 nm increases the excess adsorption generally in all the studied systems at pressures 0 < < 14 bars (the increase can be up to ∼40% depending on the system and pressure). This is in agreement with the experimental result. Further reduction in intertube distance leads to a decrease in the excess adsorption in the pressure range 9 < < 14 bars. However, at lower pressure, 0 < < 9 bars, intertube distance of 0.5 nm is found to have the highest excess adsorption. This result is indifferent to tube diameter. Furthermore, molecular simulations are conducted to obtain the optimal parameters, for the DWCNT bundle, for SO adsorption, which are similar to those observed for CO in the pressure range 0 < < 3 bars.

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