Particle Technology and Fluidization

Impact of particle morphology on surface oxidation of nanoparticles: A kinetic Monte Carlo based study

  1. Dibyendu Mukherjee1,*,
  2. Matthew Wang2,†,
  3. Bamin Khomami2

Article first published online: 12 MAR 2012

DOI: 10.1002/aic.13740

Issue

AIChE Journal

AIChE Journal

Volume 58, Issue 11, pages 3341–3353, November 2012

Additional Information

How to Cite

Mukherjee, D., Wang, M. and Khomami, B. (2012), Impact of particle morphology on surface oxidation of nanoparticles: A kinetic Monte Carlo based study. AIChE J., 58: 3341–3353. doi: 10.1002/aic.13740

Author Information

  1. 1

    Sustainable Energy Education and Research Center (SEERC), Dept. of Mechanical, Aerospace and Biomedical Engineering, University of Tennessee, Knoxville, TN 37996

  2. 2

    Sustainable Energy Education and Research Center (SEERC), Material Research and Innovation Laboratory (MRAIL), Dept. of Chemical and Biomolecular Engineering, University of Tennessee, Knoxville, TN 37996

  1. †

    Dept. of Chemical and Biological Engineering, University of Wisconsin, Madison, WI 53706

*Sustainable Energy Education and Research Center (SEERC), Dept. of Mechanical, Aerospace and Biomedical Engineering, University of Tennessee, Knoxville, TN 37996

Publication History

  1. Issue published online: 5 OCT 2012
  2. Article first published online: 12 MAR 2012
  3. Accepted manuscript online: 12 JAN 2012 11:44AM EST
  4. Manuscript Revised: 10 JAN 2012
  5. Manuscript Received: 1 SEP 2011

Funded by

  • Material Research and Innovation Laboratory (MRAIL) at University of Tennessee, Knoxville

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Keywords:

  • surface fractal dimension;
  • metal nanoparticles;
  • particle morphology;
  • KMC model;
  • oxidation

Abstract

A high-fidelity coagulation driven kinetic Monte Carlo (KMC) model is developed to study the physics of the nonlinear interplay between competing exothermic collision-coalescence mediated surface oxidation and complex morphologies in aggregated nanostructures generated during gas-phase synthesis of nanoparticles. Results suggest a twofold oxidation mechanism in which thermally activated processes form a critical oxide shell, beyond which morphological complexity of nanoparticles gives rise to enhanced oxidation. Simulation results for the example case-study of Al nanoparticle synthesis in air under different prototypical processing conditions, i.e., temperature, pressure and volume loading, show the efficacy of the model in determining optimal process variables for tuning the structural and chemical makeup of energetic nanomaterials. Finally, it is demonstrated that inclusion of nonisothermal coalescence that leads to the formation of fractal-like nanoparticles (particularly, < 15 nm) gives rise to higher degrees of oxidation when compared to instantly coalescing spherical particles. © 2012 American Institute of Chemical Engineers AIChE J, 2012

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