Molecular dynamics simulation of nanoparticle self-assembly at a liquid-liquid interface

Mingxiang Luo, Oleg A. Mazyar, Qing Zhu, Mark W. Vaughn, William L. Hase, Lenore L. Dai

Research output: Contribution to journalArticlepeer-review

59 Scopus citations


We have used molecular dynamics simulations to investigate the in situ self-assembly of modified hydrocarbon nanoparticles (mean diameter of 1.2 nm) at a water - trichloroethylene (TCE) interface. The nanoparticles were first distributed randomly in the water phase. The MD simulation shows the in situ formation of nanoparticle clusters and the migration of both single particles and clusters from the water phase to the trichloroethylene phase, possibly due to the hydrophobic nature of the nanoparticles. Eventually, the single nanoparticles or clusters equilibrate at the water-TCE interface, and the surrounding liquid molecules pack randomly when in contact with the nanoparticle surfaces. In addition, the simulations show that the water-TCE interfacial thickness analyzed from density profiles is influenced by the presence of nanoparticles either near or in contact with the interface but is independent of the number of nanoparticles present. The nanoparticles, water molecules, and TCE molecules all exhibit diffusion anisotropy.

Original languageEnglish (US)
Pages (from-to)6385-6390
Number of pages6
Issue number14
StatePublished - Jul 4 2006
Externally publishedYes

ASJC Scopus subject areas

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


Dive into the research topics of 'Molecular dynamics simulation of nanoparticle self-assembly at a liquid-liquid interface'. Together they form a unique fingerprint.

Cite this