Molecular simulation of nanoparticle diffusion at fluid interfaces

David Cheung

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Using molecular dynamics simulations the transport properties of a model nanoparticle in solution are studied. In bulk solvent the translational diffusion coefficients are in good agreement with previous simulation and experimental work, while the rotational diffusion is more rapid than in previous simulations. When the nanoparticle is adsorbed at a liquid–liquid interface it becomes strongly attached to the interface. This leads to highly anisotropic motion with in-plane diffusion being several orders of magnitude larger than out-of-plane diffusion. By contrast the rotational diffusion is only slightly changed when the particle is adsorbed at the interface.
LanguageEnglish
Pages55-59
Number of pages5
JournalChemical Physics Letters
Volume495
Issue number1-3
DOIs
Publication statusPublished - 29 Jul 2010

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Nanoparticles
nanoparticles
Fluids
fluids
simulation
liquid-liquid interfaces
Liquids
diffusion coefficient
transport properties
Transport properties
Molecular dynamics
molecular dynamics
Computer simulation

Keywords

  • molecular simulation
  • nanoparicles
  • nanoparticle diffusion
  • fluid interfaces

Cite this

Cheung, David. / Molecular simulation of nanoparticle diffusion at fluid interfaces. In: Chemical Physics Letters. 2010 ; Vol. 495, No. 1-3. pp. 55-59.
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Molecular simulation of nanoparticle diffusion at fluid interfaces. / Cheung, David.

In: Chemical Physics Letters, Vol. 495, No. 1-3, 29.07.2010, p. 55-59.

Research output: Contribution to journalArticle

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AB - Using molecular dynamics simulations the transport properties of a model nanoparticle in solution are studied. In bulk solvent the translational diffusion coefficients are in good agreement with previous simulation and experimental work, while the rotational diffusion is more rapid than in previous simulations. When the nanoparticle is adsorbed at a liquid–liquid interface it becomes strongly attached to the interface. This leads to highly anisotropic motion with in-plane diffusion being several orders of magnitude larger than out-of-plane diffusion. By contrast the rotational diffusion is only slightly changed when the particle is adsorbed at the interface.

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KW - nanoparticle diffusion

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