title: A molecular simulation probing of structure and interaction for supramolecular sodium dodecyl sulfate/single-wall carbon nanotube assemblies.
abstract: 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 SDS 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 SDS 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 ions 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.
authors.affiliation: State Key Laboratory of Material-Orientated Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
authors.forename: Zhijun
authors.initials: Z
authors.lastname: Xu
authors.forename: Xiaoning
authors.initials: X
authors.lastname: Yang
authors.forename: Zhen
authors.initials: Z
authors.lastname: Yang
mesh_terms: D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D037742:Nanotubes, Carbon; D012967:Sodium Dodecyl Sulfate