Solvation of Carbon Nanoparticles in Water/Alcohol Mixtures: Using Molecular Simulation To Probe Energetics, Structure, and Dynamics.

ABSTRACT: Molecular dynamics simulations were used to examine the solvation behavior of buckminsterfullerene and single-walled carbon nanotubes (SWCNT) in a range of water/alcohol solvent compositions at 1 atm and 300 K. Results indicate that the alcohols assume the role of pseudosurfactants by shielding the nanotube from the more unfavorable interactions with polar water molecules. This is evident in both the free energies of transfer (ΔΔG_water→xOH = -68.1 kJ/mol and -86.5 kJ/mol for C₆₀ in methanol and ethanol; ΔΔG_water→xOH = -345.6 kJ/mol and -421.2 kJ/mol for the (6,5)-SWCNT in methanol and ethanol) and the composition of the solvation shell at intermediate alcohol concentrations. Additionally, we have observed the retardation of both

SUBMITTER: Hinkle KR 

PROVIDER: S-EPMC5947879 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature