Atomistic simulations of the solubilization of single-walled carbon nanotubes in toluene |
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Authors: | M. Grujicic G. Cao W. N. Roy |
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Affiliation: | (1) Department of Mechanical Engineering, Program in Materials Science and Engineering, Clemson University, Clemson, SC 29634, USA;(2) Army Research Laboratory—Processing and Properties Branch Aberdeen, Proving Ground, MD 21005-5069, USA |
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Abstract: | Solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) in toluene is modeled using molecular dynamics simulations. Inter- and intra-molecular atomic interactions in the SWCNT + toluene system are represented using COMPASS (Condensed-phased Optimized Molecular Potential for Atomistic Simulation Studies), the first ab initio forcefield that enables an accurate and simultaneous prediction of various gas-phase and condensed-phase properties of organic and inorganic materials.The results obtained show that due to a significant drop in the configurational entropy of toluene, the solvation Gibbs free energy for these nanotubes in toluene is small but positive suggesting that a suspension of these nanotubes in toluene is not stable and that the nanotubes would fall out of the solution. This prediction is consistent with experimental observations. |
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