Atomistic Simulations of the Solubilization of Single-Walled Carbon Nanotubes in Toluene
CLEMSON UNIV SC DEPT OF MECHANICAL ENGINEERING
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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.
- Organic Chemistry
- Refractory Fibers