Abstract
A comparative study was performed on adsorption process of Zn(II) and Cd(II) ions using charged carbon nano tubes (CNTs). The results show that the adsorption behavior of Zn(II) and Cd(II) ions have different patterns. To understand the reason for this difference, the ion–water complex properties and the reduced density of water around CNT were studied. The results reveal that the water molecules make high-, low-, and bulk regions around CNTs, which can affect the ion movement toward CNT. The ion–water complex characteristics during the adsorption demonstrated that the Cd(II)–water complex has a large number of exchange events between 4 and 8 coordinate numbers where Zn(II) has only 6 coordinate numbers during the adsorption process. The Cd(II)–water complex was found less stable and therefore has faster translational dynamics. These properties help cadmium ion to be adsorbed faster into CNT despite its heavier weight.
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Alexiadis, A., Kassinos, S.: Molecular dynamic simulations of carbon nanotubes in CO2 atmosphere. Chem. Phys. Lett. 460, 512–516 (2008)
Allen, M.P., Tildesley, D.J.: Computer simulation of liquids. Clarendon Press, Oxford (1987)
Andersen, H.C.: Rattle: a “velocity” Version of the Shake algorithm for molecular dynamics calculations. J. Com. Phy. 52, 24–34 (1983)
Ansari Dezfoli, A.R., Mehrabian, M.A., Hashemipour, H.: Zinc ion adsorption on carbon nanotubes in an aqueous solution. Polish J. Chem. Tech. 14(3), 29–37 (2012)
Ansari, A. R., Mehrabian, M. A., Hashemipour, H.: Study of interaction energies in zinc ion adsorption on charged carbon nano-tubes using molecular dynamics simulation. J. Comp. Theor. Nanoscience. 10(10), 2411–2417 (2013)
Berendsen, H.J.C., Postma, J.P.M., van Gunsteren, W.F., DiNola, A., Haak, J.R.: Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81, 3684–3690 (1984)
Chen, C., Wang, X.: Adsorption of Ni(II) from aqueous solution using oxidized multiwall carbon nanotubes. Ind. Eng. Chem. Res. 45, 9144–9149 (2006)
Chen, Sh, Liu, Ch., Yang, M., Lu, D., Zhu, L., Wang, Zh: Solid-phase extraction of Cu, Co and Pb on oxidized single-walled carbon nanotubes and their determination by inductively coupled plasma mass spectrometry. J. Hazard. Mater. 170, 247–251 (2009)
Chillemi, G., Barone, V., D’Angelo, P., Mancini, G., Persson, I., Sanna, N.: Computational evidence for a variable first shell coordination of the Cadmium(II) ion in aqueous solution. J. Phys. Chem. B 109, 9186–9193 (2005)
DAngelo, P., Migliorati, V., Mancini, G., Chillemi, G.: A Coupled molecular dynamics and XANES data analysis investigation of aqueous cadmium (II). J. Phys. Chem. A 112, 11833–11841 (2008)
El-Sheikh, A.H., Al-Degs, Y., Al-Asad, R.M., Sweileh, J.A.: Effect of oxidation and geometrical dimensions of carbon nanotubes on Hg(II) sorption and preconcentration from real waters. Desalination 270(3), 214–220 (2010)
Gao, Z.H., Bandoszc, T.H., Zhao, Z., Han, M., Qiu, J.: Investigation of factors affecting adsorption of transition metals on oxidized carbon nanotubes. J. Hazard. Mater. 167, 357–365 (2009)
Schimmel, G., Kearley, H., Nijkamp, G.J., Visser, M.G., De Jong, C.T.K.P., Mulder, F.M.: Hydrogen adsorption in carbon nanostructures: comparison of nanotubes, fibers, and coals. Chem. Eur. J. 9, 4764–4770 (2003)
Gu, Ch., Gao, G.H., Yu, Y.X., Nitta, T.: The dynamics simulation of Ne atom injected into single-wall carbon nanotube. Phys. Lett. A 372, 1303–1307 (2008)
Johnson, K.J., Cygan, R.T., Fein, J.B.: Molecular simulations of metal adsorption to bacterial surfaces. Geochim. Cosmochim. Acta 70, 5075–5088 (2006)
Kostov, M.K., Cheng, H., Cooper, A.C.: Isotopic and spin selectivity of H2 adsorbed in bundles of carbon nanotubes. Phys. Rev. Lett. 89, 146105 (2002)
Li, Y.H., Wang, S., Luan, Z., Ding, J., Xu, C., Wu, D.: Adsorption of cadmium (II) from aqueous solution by surface oxidized carbon nanotubes. Carbon 41, 1057–1062 (2003)
Liang, P., Liu, Y., Guo, L., Zeng, J.: Multiwalled carbon nanotubes as solid-phase extraction adsorbent for the preconcentration of trace metal ions and their determination by inductively coupled plasma atomic emission spectrometry. J. Anal. At. Spectrom. 19, 1489–1492 (2004)
Lu, C., Liu, C.: Removal of nickel (II) from aqueous solution by carbon nanotubes. J. Chem. Technol. Bio-tech. 81, 1932–1940 (2006)
Lu, C., Chiu, H.: Adsorption of zinc (II) from water with purified carbon nanotubes. Chem. Eng. Sci. 61, 1138–1145 (2006)
Lu, Ch., Su, F.: Adsorption of natural organic matter by carbon nanotubes. Sep. Pur. Tech. 58, 113–121 (2007)
Lv, W.: The adsorption of DNA bases on neutral and charged (8, 8) carbon-nanotubes. Chem. Phys. Lett. 514, 311–316 (2011)
Mohammed, A.M., Loeffler, H.H., Inada, Y., Tanada, K., Funahashi, S.: Quantum mechanical/molecular mechanical molecular dynamic simulation of zinc(II) ion in water. J. Mol. Liq. 119, 55–62 (2005)
Pillay, K., Cukrowska, E.M., Coville, N.J.: Multi-walled carbon nanotubes as adsorbents for the removal of parts per billion levels of hexavalent chromium from aqueous solution. J. Hazard. Mater. 166, 1067–1075 (2009)
Pyrzynska, K., Bystrzejewski, M.: Comparative study of heavy metal ions sorption onto activated carbon, carbon nanotubes, and carbon-encapsulated magnetic nanoparticles, colloids and surfaces a: physicochem. Eng. Aspects 362, 102–109 (2010)
Wesołowski, R.P., Furmaniak, S., Terzyk, A.P., Gauden, P.A.: Simulating the effect of carbon nanotube curvature on adsorption of polycyclic aromatic hydrocarbons. Adsorption 17, 1–4 (2011)
Shamspur, T., Mostafavi, A.: Application of modified multiwalled carbon nanotubes as a sorbent for simultaneous separation and preconcentration trace amounts of Au(III) and Mn(II). J. Hazard. Mater. 168, 1548–1553 (2009)
Sheng, G., Li, J., Shao, D., Hu, J., Chen, Ch., Chen, Y., Wang, X.: Adsorption of copper(II) on multiwalled carbon nanotubes in the absence and presence of humic or fulvic acids. J. Hazard. Mater. 178, 333–340 (2010)
Shokri, S., Mohammadikhah, R., Abolghasemi, H., Mohebbi, A., Hashemipour, H., Ahmadi-Marvast, A., Jafari Nejad, Sh: Molecular dynamic simulation of multilayer methane adsorption on/in open ended single-walled carbon nanotubes. Int. J. Chem. Eng. App. 1, 63–69 (2007)
Vukovic, G.D., Marinkovic, A.D., Colic, M., Ristic, M.D., Aleksic, R., PericGrujic, A.A., Uskokovic, P.S.: Removal of cadmium from aqueous solutions by oxidized and ethylenediamine-functionalized multi-walled carbon nanotubes. Chem. Eng. J. 157, 238–248 (2010)
Wang, J., Ma, X., Fang, G., Pa, M., Ye, X., Wang, Sh: Preparation of iminodiacetic acid functionalized multi-walled carbon nanotubes and its application as sorbent for separation and preconcentration of heavy metal ions. J. Hazard. Mater. 186(2–3), 1985–1992 (2011)
Wu, J.C., Piquemal, J.P., Chaudret, R., Reinhardt, P., Ren, P.: Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field. J. Chem. Theory Comput. 6, 2059–2070 (2010)
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Ansari Dezfoli, A.R., Mehrabian, M.A. & Hashemipour, H. Comparative study of Zn(II) and Cd(II) ions adsorption on charged carbon nano tubes: molecular dynamics approach. Adsorption 19, 1253–1261 (2013). https://doi.org/10.1007/s10450-013-9567-7
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DOI: https://doi.org/10.1007/s10450-013-9567-7