The effects of size, shape, and surface composition on the diffusive behaviors of nanoparticles at/across water–oil interfaces via molecular dynamics simulations

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• 作者：Wei Gao ; Yang Jiao ; Lenore L. Dai
• 关键词：Molecular dynamics simulations ; Oil/water interfaces ; Buckyball ; Carbon nanotube ; Surface morphology ; Diffusion behaviors
• 刊名：Journal of Nanoparticle Research
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：18
• 期：4
• 全文大小：3,580 KB
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• 作者单位：Wei Gao (1)
  Yang Jiao (1)
  Lenore L. Dai (1)
  
  1. School of Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, AZ, 85287, USA
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Nanotechnology
  Inorganic Chemistry
  Characterization and Evaluation Materials
  Physical Chemistry
  Applied Optics, Optoelectronics and Optical Devices
  
• 出版者：Springer Netherlands
• ISSN：1572-896X

文摘

We have employed molecular dynamics simulations to systematically investigate the effects of nanoparticles’ structural and chemical properties on their diffusive behaviors at/across the water–benzene interface. Four different nanoparticles were studied: modified hydrocarbon nanoparticles with a mean diameter of 1.2 nm (1.2HCPs), modified hydrocarbon nanoparticles with a mean diameter of 0.6 nm (0.6HCPs), single-walled carbon nanotubes (SWCNTs), and buckyballs. We found that the diffusion coefficients of 0.6 and 1.2HCP were larger than the corresponding values predicted using the Stokes–Einstein (SE) equation and attributed this deviation to the small particle size and the anisotropy of the interface system. In addition, the observed directional diffusive behaviors for various particles were well-correlated with the derivative of the potential of mean force (PMF), which might indicate an effective driving force for the particles along the direction perpendicular to the interface. We also found that nanoparticles with isotropic shape and uniform surface, e.g., buckyballs, tend to have smaller diffusion coefficients than those of nanoparticles with comparable dimensions but anisotropic shapes and non-uniform surface composition, e.g., SWCNT and 0.6HCP. One possible hypothesis for this behavior is that the “perfect” isotropic shape and uniform surface of buckyballs result in a better-defined “solvation shell” (i.e., a shell of solution molecules), which leads to a larger “effective radius” of the particle, and thus, a reduced diffusion coefficient.