Towards a quantitative rationalization of multicomponent glass properties by means of Molecular Dynamics simulations

Maria Cristina Menziani (1) , Gianluca Malavasi (1) , Alfonso Pedone (1)

1 Department of Chemical and Geological Sciences [Modena]

This review summarizes the achievements obtained by making use of Molecular Dynamics (MD) simulations in the elucidation of the structure of multicomponent glasses exerting bioactive properties. Emphasis on critical aspects of MD simulations for oxide glasses treatment is given. The potentiality of the quantitative structure-property relationships (QSPR) analysis as a tool for interpretative and predictive purposes is highlighted.

Mots clés: Physical Sciences

Maria Cristina Menziani, Gianluca Malavasi, Alfonso Pedone. Towards a quantitative rationalization of multicomponent glass properties by means of Molecular Dynamics simulations. Molecular Simulation, 2007, 32 (12-13), pp.1045-1055. ⟨10.1080/08927020600932793⟩. ⟨hal-00515001⟩