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Molecular Dynamics approach of sol–gel transition: Comparison with experiments

Author

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  • Olivi-Tran, N.
  • Lenormand, P.
  • Lecomte, A.
  • Dauger, A.

Abstract

A new aggregation model by a Molecular Dynamics approach at constant temperature was compared with experimental results on a zirconia precursor gelling process. The evolution of the distribution of the experimental scattered intensities (small angle X-ray scattering curves), during gelling, was compared with the results of our Molecular Dynamics method, via the computation of structure factors of the numerical structure for different times: a very good agreement was found. Our numerical model allows one to understand the evolution as a function of time of the size and quantity of matter corresponding to the upper limit of the fractal domain.

Suggested Citation

  • Olivi-Tran, N. & Lenormand, P. & Lecomte, A. & Dauger, A., 2005. "Molecular Dynamics approach of sol–gel transition: Comparison with experiments," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 354(C), pages 10-18.
    • Handle: RePEc:eee:phsmap:v:354:y:2005:i:c:p:10-18
    DOI: 10.1016/j.physa.2005.02.034
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