A molecular dynamics investigation of tetrahedral liquids. Tetrahedral liquids and aqueous solutions studied in bulk and in confinements

      Аннотация: Molecular dynamics simulation is used to study the structural modifications of liquid mixtures in silica confinements. The competitive process arising due to the liquid-liquid and the liquid-wall interaction gives rise to interesting structure of the mixture in the proximity of the confinement surface. This first part is divided in two subprojects. The second part consists in adding a contribution in the physics of glassy systems by inspecting the structural and dynamical modification displayed by liquid silica families in bulk as well as in neutral confinements. The work shows that the fascinating properties of silica at low temperature near dynamical transitions can not be captured by simple supercooled liquid theories.

Ключевые слова: tetrahedral liquids, silica confinements, octanol and water mixtures, molecular dynamics investigation