Influence of size and temperature on the phase stability and thermophysical properties of anatase TiO2 nanoparticles: molecular dynamics simulation

Article English OPEN
Okeke, G ; Hammond, R ; Antony, SJ (2013)
  • Publisher: Springer Netherlands

Nanoparticles have attracted the attention of researchers in a number of multidisciplinary fields as they possess enhanced structural and physical properties, which make them desirable to a wide range of industries. These enhancements have mostly been attributed to their large surface area-to-volume ratio. However, the effect of temperature on the structural and surface properties of nanoparticles of different sizes is still not well understood, an aspect addressed in the present work. Using molecular dynamics simulations, we have performed investigations on anatase TiO2 nanoparticles with sizes ranging between 2 and 6 nm and at different temperatures. Structural and surface properties including surface energies are reported for the different nanoparticle sizes, temperature and simulation time step. Comparisons of surface energies for the different nanoparticle sizes show that surface energy increases to a maximum(optimum value) especially for temperatures between 300 and 1,500 K, as the particle size increases after which no further significant increase is observed. Studies conducted on the change of final structure with respect to the initial structure of the particles, revealed that atomic structural disordering is more visible at the surface layer compared to the bulk or core of the final structure. Further studies conducted on the sphericity of the nanoparticles showed that the particles became less spherical with increase in temperature.
  • References (14)
    14 references, page 1 of 2

    [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] Y. C. K. Soo-Jin Park, Ju Y. Park, Ed A. Evans, Rex D. Ramsier, and George G. Chase, "Physical Characteristics of Titania Nanofibers Synthesized by Sol-Gel and Electrospinning Techniques," Journal of Engineered Fibers and Fabrics, vol. 5, pp. 50-56, 2010.

    G. Okeke, S. Witharana, S. J. Antony and Y. Ding, "Computational analysis of factors influencing thermal conductivity of nanofluids," Journal of Nanoparticle Research, vol. 13, pp.

    V. N. Koparde and P. T. Cummings, "Phase Transformations during Sintering of Titania Nanoparticles," ACS Nano, vol. 2, pp. 1620-1624, 2008.

    J. Gale and A. Rohl, "The general utility lattice program (GULP)," 2003.

    P. K. Naicker, P. T. Cummings, H. Zhang and J. F. Banfield, "Characterization of Titanium Dioxide Nanoparticles Using Molecular Dynamics Simulations," The Journal of Physical Chemistry B, vol. 109, pp. 15243-15249, 2005.

    V. N. Koparde and P. T. Cummings, "Molecular Dynamics Simulation of Titanium Dioxide Nanoparticle Sintering," The Journal of Physical Chemistry B, vol. 109, pp. 24280-24287, 2005.

    D. Filyukov, E. N. Brodskaya, E. M. Piotrovskaya, S. W. de Leeuw "Molecular-dynamics simulation of nanoclusters of crystal modifications of titanium dioxide," Russian Journal of General Chemistry, vol. 77, pp. 10-16, 2007.

    V. N. Koparde and P. T. Cummings, "Molecular Dynamics Study of Water Adsorption on TiO2 Nanoparticles," The Journal of Physical Chemistry C, vol. 111, pp. 6920-6926, 2007.

    P. M. Oliver, G. W. Watson, E. T. Kelsey and S. C. Parker, "Atomistic simulation of the surface structure of the TiO2 polymorphs rutileand anatase," Journal of Materials Chemistry, vol. 7, pp.

    D. R. Collins, W. Smith, N. M. Harrison and T. R. Forester, "Molecular dynamics study of TiO2 microclusters," Journal of Materials Chemistry, vol. 6, pp. 1385-1390, 1996.

  • Related Research Results (2)
  • Metrics
    views in OpenAIRE
    views in local repository
    downloads in local repository

    The information is available from the following content providers:

    From Number Of Views Number Of Downloads
    White Rose Research Online - IRUS-UK 0 222
Share - Bookmark