Molecular Dynamics approach of sol-gel transition: comparison with experiments

Nathalie Olivi-Tran (1) , P. Lenormand (2) , André Lecomte (3) , A. Dauger (1)

1 SPCTS - Science des Procédés Céramiques et de Traitements de Surface
2 CIRIMAT - Centre interuniversitaire de recherche et d'ingenierie des matériaux
3 Axe 3 : organisation structurale multiéchelle des matériaux

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.

Mots clés: Aggregation model; Molecular Dynamics; Small angle scattering

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Nathalie Olivi-Tran, P. Lenormand, André Lecomte, A. Dauger. Molecular Dynamics approach of sol-gel transition: comparison with experiments. Physica A: Statistical Mechanics and its Applications, 2005, 354, pp.10-18. ⟨10.1016/j.physa.2005.02.034⟩. ⟨hal-00386809⟩