Molecular dynamics simulations of surfactant functionalized nanoparticles in the vicinity of an oil/water interface

R. J.K. Udayana Ranatunga, Robert J.B. Kalescky, Chi Cheng Chiu, Steven O. Nielsen

研究成果: Article同行評審

47 引文 斯高帕斯(Scopus)

摘要

The localization of nanoparticles (NPs) at fluid/fluid interfaces has emerged as an effective self-assembly method. To understand the fundamentals of this localization mechanism, it is necessary to quantify the physical behavior of NPs in the vicinity of a fluid interface. Conventional theories treat the NP as a rigid object whose equilibrium position is dictated by the balance of its surface tensions with the two fluids. However, most NPs are functionalized with "soft" organic surface layers which play a large role in determining the shape of the NP. Through molecular dynamics simulations, we show that the functionalizing layer also greatly alters the interfacial behavior of the NP beyond the scope of common theory. Furthermore, we characterize the effect of the surface density of functionalizing molecules on the NP deformability. Our results have implications on the experimental interpretation of NP contact angles and may be useful for future theory development.

原文English
頁(從 - 到)12151-12157
頁數7
期刊Journal of Physical Chemistry C
114
發行號28
DOIs
出版狀態Published - 2010 七月 22

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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