Molecular dynamics simulations of the interaction of carbon nanotube and a carbon disulfide solvent
Kholmirzo Kholmurodov, Guzel Aru, Kenji Yasuoka
DOI: 10.4236/ns.2010.28111   PDF   HTML     5,622 Downloads   10,462 Views   Citations


An analysis of the molecular dynamics (МD) of the interaction between a carbon nanotube (CNT) and a carbon disulfide active solvent (CS2) has been carried out. The aim of the present work is to estimate the dynamical and structural behavior of the CNTCS2 system at different relative atomic concentrations and under temperature changes. The structural radial distribution functions and the dynamical configurations have been built for a CNT interacting with a CS2 solvent. A nontrivial observation for the CNTCS2 system is that the solvent carbon disulfide atoms make up a patterned (layered) formation around the carbon nanotube.

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Kholmurodov, K. , Aru, G. and Yasuoka, K. (2010) Molecular dynamics simulations of the interaction of carbon nanotube and a carbon disulfide solvent. Natural Science, 2, 902-910. doi: 10.4236/ns.2010.28111.

Conflicts of Interest

The authors declare no conflicts of interest.


[1] Zheng, L.X., O'Connell, M.J., Doorn, S.K., Liao, X.Z., Zhao, Y.H., Akhadov, E.A., Hoffbauer, M.A., Roop, B.J., et al. (2003) Nature Materials, 3(10), 673676.
[2] Mintmire, J.W., Dunlap, B.I. and White, C.T. (1992) Physical Review Letters, 68(5), 631634.
[3] Dekker, C. (1999) Carbon nanotubes as molecular quan tum wires. Physics Today, 52(5), 2228. http://www.phy
[4] Martel, R., Derycke, V., Lavoie, C., Appenzeller, J., Chan, K.K., Tersoff, J. and Avouris, Ph. (2001) Ambipolar elec-trical transport in semiconducting singlewall carbon na-notubes. Physical Review Letters, 87(25), 256805.
[5] Tersoff, J. (1989) Modeling solidstate chemistry: Intera-tomic potentials for multicomponent systems. Physical Review B, 39(8), 55665568.
[6] Affholter, K.A., Henderson, S.J., Wignall, G.D., Bunick, G.J., Haufler, R.E. and Compton, R.N. (1993) Structural characterization of C60 and C70 fullerenes by smallangle neutron scattering. Journal of Chemical Physics, 99(11), 92249229.
[7] Melnichenko, Y.B., Wignall, G.D., Compton, R.N. and Bakale, G. (1999) Characterization of fullerenes and fullerene derivatives by smallangle neutron scattering and transmission measurements. Journal of Chemical Physics, 111(10), 4724.
[8] Smorenburg, H.E., Crevecoeur, R.M., de Schepper, I.M. and de Graaf, L.A. (1995) Structure and dynamics of C60 molecules in liquid CS2 from neutron scattering. Physical Review E, 52(3), 27422752.
[9] Migliardo, F., Magazu, V. and Migliardo, M. (2004) Structural properties of C60 in solution. Journal of Molecular Liquids, 110(13), 36.
[10] Tomiyami, T., Uchiyama, S. and Shinohara, H. (1997) Solubility and partial spartial volume of C60 and C70. Chemical Physics Letters, 264, 143148.
[11] Bokare, A.D. and Patnaik, A. (2003) Microscopic diffusion model applied to C60 fullerene fractals in carbon disulphide solution. Journal of Chemical Physics, 119(8), 45294538.
[12] Teterev, Yu., Aksenov, V.L., Avdeev, M.V. and Kholmurodov, Kh.T. (2007) Organization of solvent at interface with fullerene in solution C60/carbon disulfide by molecular bynamics simulations. In: Kholmurodov, K., Ed., Molecular Simulation Studies in Materials and Biological Sciences, Nova Science Publishers, New York, 129134.
[13] Smith, W. and Forester, T.R. (1996) The DL_POLY mo-lecular simulation package. Journal of Molecular Graph-ics, 14(3), 136141.
[14] Smith, W., Forester, T.R. and Todorov, I.T. (2008) The DL poly 2 user manual. Version 2.19, STFC Daresbury Laboratory Daresbury, Warrington WA4 4AD Cheshire, UK.
[15] Kholmurodov, K., Smith, W., Yasuoka, K. and Ebisuzaki, T. (2000) Highly vectorised “linkcell” Fortran code for the DL_POLY molecular dynamics simulation package. Computer Physics Communications, 125(13), 167192.

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