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

Olivi-Tran, Nathalie and Lenormand, Pascal and Lecomte, André and Dauger, Alain Molecular Dynamics approach of sol–gel transition: Comparison with experiments. (2005) Physica A Statistical Mechanics and its Applications, 3. 10-18. ISSN 0378-4371

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Official URL: http://dx.doi.org/10.1016/j.physa.2005.02.034


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.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Physica A Statistical Mechanics and its Applications website : http://www.sciencedirect.com/science/journal/03784371
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Ecole Nationale Supérieure de Céramique Industrielle - ENSCI (FRANCE)
French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Laboratory name:
Deposited On:21 Apr 2010 13:06

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