nach oben

Adsorption

Erschienen in:

03.02.2017

Adsorption of sulfur dioxide and mixtures with nitrogen at carbon nanotubes and graphene: molecular dynamics simulation and gravimetric adsorption experiments

verfasst von: Frank G. Kühl, Timur J. Kazdal, Sebastian Lang, Manfred J. Hampe

Erschienen in: Adsorption | Ausgabe 2-3/2017

Einloggen

Aktivieren Sie unsere intelligente Suche, um passende Fachinhalte oder Patente zu finden.

search-config

KI-gestützte Suche

Aus

Abstract

The adsorption of sulfur dioxide (SO\(_{2}\)), nitrogen (N\(_{2}\)) and mixtures of both on carbon nanotubes (CNTs) and graphene was studied by molecular dynamic simulation. Experimental results from gravimetric adsorption of SO\(_{2}\) and N\(_{2}\) on CNTs are compared to simulated data. CNTs with a rigid and a flexible model and the diameters 1.48 and 2.69 nm were simulated. For graphene, SO\(_{2}\) and N\(_{2}\) rigid models were applied. Besides the CNT diameters, different system temperatures, compositions of SO\(_{2}\)/N\(_{2}\) mixtures were considered for selected cases of CNTs and graphene. By examining the local SO\(_{2}\) and N\(_{2}\) densities on the CNTs and graphene, adsorption could be observed. SO\(_{2}\) shows an enhanced adsorption compared to N\(_{2}\) on both CNTs and graphene. By varying the starting configurations of the simulation, different system pressures could be achieved, which allowed the determination of adsorption isotherms at different temperatures.

Vorheriger Artikel Bio-nano interactions: cellulase on iron oxide nanoparticle surfaces

Nächster Artikel Designing micro- and mesoporous carbon networks by chemical activation of organic resins

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

über 102.000 Bücher
über 537 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Finance + Banking
Management + Führung
Marketing + Vertrieb
Maschinenbau + Werkstoffe
Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

über 67.000 Bücher
über 390 Zeitschriften

aus folgenden Fachgebieten:

Automobil + Motoren
Bauwesen + Immobilien
Business IT + Informatik
Elektrotechnik + Elektronik
Energie + Nachhaltigkeit
Maschinenbau + Werkstoffe

Jetzt Wissensvorsprung sichern!

Jetzt informieren

Nur mit Berechtigung zugänglich

For the sake of simplicity SWCNTs are often simply named CNTs in this paper.

In the very beginning of the simulation a significant drop in density in the compartments inside the tube can be seen. This is due to the way the SO\(_{2}\) lattice was set up. At the beginning a liquid-like SO\(_{2}\) bulk was placed there. This was done as mentioned to keep the system size to reasonable values and to apply enough SO\(_{2}\) molecules for adsorption.

Alexiadis, A., Kassinos, S.: Molecular dynamic simulations of carbon nanotubes in CO\(_2\) atmosphere. Chem. Phys. Lett. 460(4–6), 512–516 (2008). doi:10.1016/j.cplett.2008.06.050 CrossRef

Arora, G., Sandler, S.I.: Mass transport of O\(_2\) and N\(_2\) in nanoporous carbon (C\(_{168}\) schwarzite) using a quantum mechanical force field and molecular dynamics simulations. Langmuir 22(10), 4620–4628 (2006). doi:10.1021/la053062h CrossRef

Babu, D.J., Lange, M., Cherkashinin, G., Issanin, A., Staudt, R., Schneider, J.J.: Gas adsorption studies of CO\(_2\) and N\(_2\) in spatially aligned double-walled carbon nanotube arrays. Carbon 61, 616–623 (2013). doi:10.1016/j.carbon.2013.05.045 CrossRef

Berthelot, D.M., Becquerel, M.: Sur le mélange des gaz. Physique 126, 1703–1706 (1898)

Bienfait, M., Zeppenfeld, P., Dupont-Pavlovsky, N., Muris, M., Johnson, M., Wilson, T., DePies, M., Vilches, O.: Thermodynamics and structure of hydrogen, methane, argon, oxygen, and carbon dioxide adsorbed on single-wall carbon nanotube bundles. Phys. Rev. B 70(3), 035410 (2004). doi:10.1103/PhysRevB.70.035410 CrossRef

Boda, D., Henderson, D.: The effects of deviations from lorentz–berthelot rules on the properties of a simple mixture. Mol. Phys. 106(20), 2367–2370 (2008). doi:10.1080/00268970802471137 CrossRef

Delhommelle, J., Millié, P.: Inadequacy of the lorentz–berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation. Mol. Phys. 99(8), 619–625 (2001). doi:10.1080/00268970010020041 CrossRef

Fender, B.E.F., Halsey, G.D.: Second virial coefficients of argon, krypton, and argon–krypton mixtures at low temperatures. J. Chem. Phys. 36(7), 1881 (1962). doi:10.1063/1.1701284 CrossRef

Guldi, D.M., Martin, N.: Carbon Nanotubes and Related Structures: Synthesis, Characterization, Functionalization, and Applications. Wiley, Weinheim (2010)CrossRef

Hoover, W.: Canonical dynamics: equilibrium phase-space distributions. Phys. Rev. A 31(3), 1695–1697 (1985). doi:10.1103/PhysRevA.31.1695 CrossRef

Iijima, S.: Helical microtubules of graphitic carbon. Nature 354(6348), 56–58 (1991). doi:10.1038/354056a0 CrossRef

Joshi, R., Engstler, J., Houben, L., BarSadan, M., Weidenkaff, A., Mandaliev, P., Issanin, A., Schneider, J.J.: Catalyst composition, morphology and reaction pathway in the growth of “super-long” carbon nanotubes. ChemCatChem 2(9), 1069–1073 (2010). doi:10.1002/cctc.201000037 CrossRef

Keller, J.U., Staudt, R.: Gas Adsorption Equilibria: Experimental Methods and Adsorptive Isotherms. Springer, New York (2005)

Kholmurodov, K.: Molecular dynamics simulations of the interaction of carbon nanotube and a carbon disulfide solvent. Nat. Sci. 02(08), 902–910 (2010). doi:10.4236/ns.2010.28111

Kong, C.L.: Combining rules for intermolecular potential parameters. ii. Rules for the Lennard-Jones (12–6) potential and the morse potential. J. Chem. Phys. 59(5), 2464 (1973). doi:10.1063/1.1680358 CrossRef

Kovalev, V.L., Yakunchikov, A.N.: Simulation of hydrogen adsorption in carbon nanotubes. Fluid Dyn. 44(3), 475–479 (2009). doi:10.1134/S0015462809030168 CrossRef

Krätschmer, W., Lamb, L.D., Fostiropoulos, K., Huffman, D.R.: Solid C\(_{60}\): a new form of carbon. Nature 347(6291), 354–358 (1990). doi:10.1038/347354a0 CrossRef

Kroto, H.W., Heath, J.R., O’Brien, S.C., Curl, R.F., Smalley, R.E.: C\(_{60}\): Buckminsterfullerene. Nature 318(6042), 162–163 (1985). doi:10.1038/318162a0 CrossRef

Lee, J., Aluru, N.R.: Separation of gases from gas–water mixtures using carbon nanotubes. Appl. Phys. Lett. 96(13), 133108 (2010). doi:10.1063/1.3374363 CrossRef

Lorentz, H.A.: Ueber die anwendung des satzes vom virial in der kinetischen theorie der gase. Ann. Phys. 248(1), 127–136 (1881). doi:10.1002/andp.18812480110 CrossRef

Malek, K., Sahimi, M.: Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes. J. Chem. Phys 132(1), 014310 (2010). doi:10.1063/1.3284542 CrossRef

Nist chemistry webbook. http://webbook.nist.gov/

Novoselov, K.S.: Electric field effect in atomically thin carbon films. Science 306(5696), 666–669 (2004). doi:10.1126/science.1102896 CrossRef

Pearlman, D.A., Case, D.A., Caldwell, J.W., Ross, W.S., Cheatham, T.E., DeBolt, S., Ferguson, D., Seibel, G., Kollman, P.: Amber, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules. Comput. Phys. Commun. 91(1–3), 1–41 (1995). doi:10.1016/0010-4655(95)00041-D CrossRef

Peigney, A., Laurent, C., Flahaut, E., Bacsa, R.R., Rousset, A.: Specific surface area of carbon nanotubes and bundles of carbon nanotubes. Carbon 39(4), 507–514 (2001). doi:10.1016/S0008-6223(00)00155-X CrossRef

Peng, X., Cao, D.: Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas. AIChE J. 59(8), 2928–2942 (2013). doi:10.1002/aic.14046 CrossRef

Pitzer, K.S., Lippmann, D.Z., Curl, R.F., Huggins, C.M., Petersen, D.E.: The volumetric and thermodynamic properties of fluids. ii. Compressibility factor, vapor pressure and entropy of vaporization. J. Am. Chem. Soc. 77(13), 3433–3440 (1955). doi:10.1021/ja01618a002 CrossRef

Poling, B.E., Prausnitz, J.M., O’Connell, J.P.: The properties of gases and liquids, 5th edn. McGraw-Hill, New York (2001)

Rahimi, M., Singh, J.K., Babu, D.J., Schneider, J.J., Müller-Plathe, F.: Understanding carbon dioxide adsorption in carbon nanotube arrays: molecular simulation and adsorption measurements. J. Phys. Chem. C 117(26), 13492–13501 (2013). doi:10.1021/jp403624c CrossRef

Sadus, R.J.: Influence of combining rules and molecular shape on the high pressure phase equilibria of binary fluid mixtures. J. Phys. Chem. 97(9), 1985–1992 (1993). doi:10.1021/j100111a042 CrossRef

Skoulidas, A., Ackerman, D., Johnson, J., Sholl, D.: Rapid transport of gases in carbon nanotubes. Phys. Rev. Lett. 89(18), 185901 (2002). doi:10.1103/PhysRevLett.89.185901 CrossRef

Skoulidas, A.I., Sholl, D.S., Johnson, J.K.: Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes. J. Chem. Phys. 124(5), 054708 (2006). doi:10.1063/1.2151173 CrossRef

Smith, W., Forester, T., Todorov, I.: The DL Poly 2 User Manual, Version 2.19. STFC Daresbury Laboratory Daresbury, Warrington (2008)

Sokolic, F., Guissani, Y., Guillot, B.: Computer simulation of liquid sulfur dioxide: comparison of model potentials. J. Phys. Chem. 89(14), 3023–3026 (1985). doi:10.1021/j100260a014 CrossRef

Song, W., Rossky, P.J., Maroncelli, M.: Modeling alkane + perfluoroalkane interactions using all-atom potentials: failure of the usual combining rules. J. Chem. Phys. 119(17), 9145 (2003). doi:10.1063/1.1610435 CrossRef

Tersoff, J.: Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B 39(8), 5566–5568 (1989). doi:10.1103/PhysRevB.39.5566 CrossRef

Tersoff, J.: Erratum: modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys. Rev. B 41(5), 3248 (1990). doi:10.1103/PhysRevB.41.3248.2 CrossRef

Todorov, I.T., Smith, W., Trachenko, K., Dove, M.T.: Dl_poly_3: new dimensions in molecular dynamics simulations via massive parallelism. J. Mater. Chem. 16(20), 1911 (2006). doi:10.1039/b517931a CrossRef

Waldman, M., Hagler, A.: New combining rules for rare gas van der waals parameters. J. Comput. Chem. 14(9), 1077–1084 (1993). doi:10.1002/jcc.540140909 CrossRef

Wang, W., Peng, X., Cao, D.: Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study. Environ. Sci. Technol. 45(11), 4832–4838 (2011). doi:10.1021/es1043672 CrossRef

Titel: Adsorption of sulfur dioxide and mixtures with nitrogen at carbon nanotubes and graphene: molecular dynamics simulation and gravimetric adsorption experiments
verfasst von: Frank G. Kühl
Timur J. Kazdal
Sebastian Lang
Manfred J. Hampe
Publikationsdatum: 03.02.2017
Verlag: Springer US
Erschienen in: Adsorption / Ausgabe 2-3/2017
Print ISSN: 0929-5607
Elektronische ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-016-9850-5

Premium Partner

Marktübersichten

Die im Laufe eines Jahres in der „adhäsion“ veröffentlichten Marktübersichten helfen Anwendern verschiedenster Branchen, sich einen gezielten Überblick über Lieferantenangebote zu verschaffen.

Zur Marktübersicht

Springer Professional

Abstract

Bitte loggen Sie sich ein, um Zugang zu Ihrer Lizenz zu erhalten.

Sie haben noch keine Lizenz? Dann Informieren Sie sich jetzt über unsere Produkte:

Springer Professional "Wirtschaft+Technik"

Springer Professional "Technik"

Weitere Artikel der Ausgabe 2-3/2017

Designing micro- and mesoporous carbon networks by chemical activation of organic resins

Pretreatment of liquid industrial streams by adsorption: challenges and perspectives

Parameters estimability analysis and identification for adsorption equilibrium models of carbon dioxide

5-fluorouracil adsorption on hydrated silica: density functional theory based-study

Dynamic and equilibrium-based investigations of CO2-removal from CH4-rich gas mixtures on microporous adsorbents

Adsorption accumulation of natural gas based on microporous carbon adsorbents of different origin

Premium Partner

Marktübersichten