Atomistic simulations of the solubilization of single-walled carbon nanotubes in toluene
نویسندگان
چکیده
Solubilization of the armchair, metallic (10,10) single-walled carbon nanotubes (SWCNTs) in toluene is modeled using molecular dynamics simulations. Interand 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. C © 2004 Kluwer Academic Publishers
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Atomistic modeling of solubilization of carbon nanotubes by non-covalent functionalization with poly(p-phenylenevinylene- co-2,5-dioctoxy-m-phenylenevinylene)
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