Journal
NANO LETTERS
Volume 10, Issue 3, Pages 985-991Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl9041005
Keywords
Carbon nanotubes; surfactants; self-assembly; dispersion; molecular simulation
Categories
Funding
- National Natural Science Foundation of China [20776066, 20976079]
- Natural Science Foundation from Jiangsu [BK2009359]
- Innovation Funding for Doctorate Dissertation of Nanjing University of Technology [BSCX200712]
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Here we report a larger-scale atomic-level molecular dynamics (MD) simulation for the self-assembly of sodium dodecyl sulfate (SDS) surfactant on single-walled carbon nanotube (SWNT) surfaces and the interaction between supramolecular SDS/SWNT aggregates. We make an effort to address several important problems in regard to carbon nanotube dispersion/separation. At first, the simulation provides comprehensive direct evidence for SIDS self-assembly structures on carbon nanotube surfaces, which can help to clarify the relevant debate over the exact adsorption structure. We also, for the first time, simulated the potential of mean force (PMF) between two SWNTs embedded in SIDS surfactant micelles. A novel unified PMF approach has been applied to reveal various cooperative interactions between the SDS/SWNT aggregates. Which is different from the previous electrostatic repulsion explanation. The unique role of sodium tons revealed here provides a new microscopic understanding of the recent experiments in the electrolyte tuning of the interfacial forces on the selective fractionation of SDS surrounding SWNTs.
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