We study the molecular mechanisms of alkali halide ion interactions with the single-wall carbon nanotube surface in water by means of fully atomistic molecular dynamics simulations. We focus on the basic physical-chemical principles of ion–nanotube interactions in aqueous solutions and discuss them in light of recent experimental findings on selective ion effects on carbon nanotubes.
- molecular simulations
- nanotube modeling
- specific salt effects
Frolov, A., Rozhin, A., & Fedorov, M. V. (2010). Ion interactions with the carbon nanotube surface in aqueous solutions: understanding the molecular mechanisms. ChemPhysChem, 11(12), 2612-22616. https://doi.org/10.1002/cphc.201000231