The results of a quantitative structure-property relationships (QSPR) analysis of multicomponent silica-based potential bioglasses (containing Na2O, CaO, P2O5 and/or ZnO) are here presented. A quantitative model explaining the variation of the density data measured for series of glasses with different compositions has been obtained by means of a structural descriptor derived from molecular dynamics (MD) simulations. A descriptor able to rationalize the variation in density caused by the overall packing degree of the structural units in the glasses examined has been defined. It is worth noting that the descriptor used allows the fitting of glasses with different composition (presence-absence Of P2O5, ZnO, Na2O and CaO) in the same correlation. The validity of the QSPR approach, which has recently been introduced for the rationalization and prediction of the technology-related properties of a series of complex multicomponent glasses, is confirmed by this work on a larger series of glasses of various compositions. (c) 2006 Elsevier Ltd. All rights reserved.
Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis / Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso; Segre, Ulderico. - In: JOURNAL OF THE EUROPEAN CERAMIC SOCIETY. - ISSN 0955-2219. - ELETTRONICO. - 27(2-3):(2007), pp. 499-504. [10.1016/j.jeurceramsoc.2006.04.067]
Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis
LUSVARDI, Gigliola;MALAVASI, Gianluca;MENABUE, Ledi;MENZIANI, Maria Cristina;PEDONE, Alfonso;SEGRE, Ulderico
2007
Abstract
The results of a quantitative structure-property relationships (QSPR) analysis of multicomponent silica-based potential bioglasses (containing Na2O, CaO, P2O5 and/or ZnO) are here presented. A quantitative model explaining the variation of the density data measured for series of glasses with different compositions has been obtained by means of a structural descriptor derived from molecular dynamics (MD) simulations. A descriptor able to rationalize the variation in density caused by the overall packing degree of the structural units in the glasses examined has been defined. It is worth noting that the descriptor used allows the fitting of glasses with different composition (presence-absence Of P2O5, ZnO, Na2O and CaO) in the same correlation. The validity of the QSPR approach, which has recently been introduced for the rationalization and prediction of the technology-related properties of a series of complex multicomponent glasses, is confirmed by this work on a larger series of glasses of various compositions. (c) 2006 Elsevier Ltd. All rights reserved.
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