Atomistic simulations of the solubilization of single-walled carbon nanotubes in toluene

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.