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

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

Physica A: Statistical Mechanics and its Applications, 2005, vol. 354, issue C, 10-18

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.

Keywords: Aggregation model; Molecular Dynamics; Small angle scattering (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:354:y:2005:i:c:p:10-18

DOI: 10.1016/j.physa.2005.02.034

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