Self-Assembly of Nanoparticle-Surfactant Complexes with Rodlike Micelles: A Molecular Dynamics Study

Abhinanden Sambasivam, Ashish V. Sangwai, Radhakrishna Sureshkumar

Research output: Contribution to journalArticlepeer-review

52 Scopus citations


The self-assembly of nanoparticles (NPs) with cationic micelles of cetyltrimethylammonium chloride (CTAC) is known to produce stable nanogels with rich rheological and optical properties. Coarse-grained molecular dynamics (MD) simulations are performed to explore the molecular mechanisms underlying this self-assembly process. In an aqueous solution of CTAC surfactants, a negatively charged NP with a zeta potential of less than -45 mV is observed to form a stable vesicular structure in which the particle surface is almost entirely covered with a double layer of surfactants. In comparison, surfactants form a monolayer, or a corona, around an uncharged hydrophobic NP with the tailgroups physically adsorbed onto the particle. In the presence of sodium salicylate salt, such NP-surfactant complexes (NPSCs) interact with rodlike CTAC micelles, resulting in the formation of stable junctions through the opening up of the micelle end-cap followed by surfactant exchange, which is diffusion-limited. The diffusive regime spans several hundred nanoseconds, thereby necessitating MD simulations over microsecond time scales. The energetics of NPSC-micelle complexation is analyzed from the variation in the total pair-potential energy of the structures.

Original languageEnglish (US)
Pages (from-to)1214-1219
Number of pages6
Issue number5
StatePublished - Feb 9 2016

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry


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