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.
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations / Malavasi, Gianluca; Pedone, Alfonso; Menziani, Maria Cristina. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - ELETTRONICO. - 32:12-13(2006), pp. 1045-1055. [10.1080/08927020600932793]
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations
MALAVASI, Gianluca;PEDONE, Alfonso;MENZIANI, Maria Cristina
2006
Abstract
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.
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