Predicting glass transition and crystallization temperatures of silicate bioglasses using mixture designs

Duée, Cédric; Désanglois, Françoise; Lebecq, I.; Follet-Houttemane, Claudine

doi:10.1016/j.jnoncrysol.2012.02.007

Cited by 18 publications

(6 citation statements)

References 27 publications

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“…In the literature, DOM has been used to great effect to predict the impact of compositional changes on glass properties, including viscosity-temperature behavior, coefficient of thermal expansion, and T g . 71,72…”

Section: Discussionmentioning

confidence: 99%

Composition-structure-property relationships for non-classical ionomer cements formulated with zinc-boron germanium-based glasses

2014

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Non-classical ionomer glasses like those based on zinc-boron-germanium glasses are of special interest in a variety of medical applications owning to their unique combination of properties and potential therapeutic efficacy. These features may be of particular benefit with respect to the utilization of glass ionomer cements for minimally invasive dental applications such as the atruamatic restorative treatment, but also for expanded clinical applications in orthopedics and oral-maxillofacial surgery. A unique system of zinc-boron-germanium-based glasses (10 compositions in total) has been designed using a Design of Mixtures methodology. In the first instance, ionomer glasses were examined via differential thermal analysis, X-ray diffraction, and (11)B MAS NMR spectroscopy to establish fundamental composition - structure-property relationships for the unique system. Secondly, cements were synthesized based on each glass and handling characteristics (working time, Wt, and setting time, St) and compression strength were quantified to facilitate the development of both experimental and mathematical composition-structure-property relationships for the new ionomer cements. The novel glass ionomer cements were found to provide Wt, St, and compression strength in the range of 48-132 s, 206-602 s, and 16-36 MPa, respectively, depending on the ZnO/GeO2 mol fraction of the glass phase. A lower ZnO mol fraction in the glass phase provides higher glass transition temperature, higher N4 rate, and in combination with careful modulation of GeO2 mol fraction in the glass phase provides a unique approach to extending the Wt and St of glass ionomer cement without compromising (in fact enhancing) compression strength. The data presented in this work provide valuable information for the formulation of alternative glass ionomer cements for applications within and beyond the dental clinic, especially where conventional approaches to modulating working time and strength exhibit co-dependencies (i.e. the enhancement of one property comes at the expense of the other) and therefore limit development strategies.

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Section: Discussionmentioning

confidence: 99%

Composition-structure-property relationships for non-classical ionomer cements formulated with zinc-boron germanium-based glasses

2014

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“…The target of the present simulations was to identify correlations between specific structural features and experimental solubility of YAS glasses, and to incorporate these features in a predictive model. Multivariate approaches are frequently needed to reveal and interpret hidden correlations in large data sets . For a small data set like the present one, however, the same goal can be reached through a simpler direct approach.…”

Section: Discussionmentioning

confidence: 99%

Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy

Christie

Tilocca

2012

J. Phys. Chem. B

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The low solubility (high durability) of yttrium aluminosilicate (YAS) glass is one of its most important properties for use in in situ radiotherapy. Simple parameters, such as silica or yttria content or network connectivity, are not sufficient to rationalize the dependence of the solubility on the glass composition observed experimentally. We performed classical molecular dynamics (MD) simulations of eight different YAS glasses of known solubility and analyzed the MD trajectories to identify specific structural features that are correlated and can be used to predict the solubility. We show that the (Si-)O-Si coordination number CN(SiOSi), the yttrium-yttrium clustering ratio R(YY), and the number of intratetrahedral O-Si-O bonds per yttrium atom N(intra) can be combined into a single structural descriptor s = f(CN(SiOSi),R(YY),N(intra)) with a high correlation with the solubility. The parameter s can thus be calculated from MD simulations and used to predict the solubility of YAS compositions, allowing one to adjust them to the range required by radiotherapy applications. For instance, its trend shows that high-silica- and low-yttria-content YAS glasses should be sufficiently durable for the radiotherapy application, although additional clinical considerations may set a lower limit to the yttria content.

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“…Breed et al [8] have applied nonlinear regression analyses to historical data to construct predictive models for T g and the coefficient of thermal expansion for Zn and Sr containing bioactive glasses. More recently, Duée et al [14] however, have proposed a different approach for T g and crystallization temperature (T c ) prediction by applying experimental design methodology using a mixture design. The mixture designs elaborated in this study focused on a predefined domain belonging to the SiO 2 -CaO-Na 2 O-P 2 O 5 -CaF 2 system.…”

Section: Introductionmentioning

confidence: 99%

Predicting the thermal responses and radiopacity of multicomponent zinc–silicate bioglasses: A focus on ZnO, La2O3, SiO2 and TiO2

Kehoe

Tonkopi

Abraham

et al. 2012

Journal of Non-Crystalline Solids

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Predicting glass transition and crystallization temperatures of silicate bioglasses using mixture designs

Cited by 18 publications

References 27 publications

Composition-structure-property relationships for non-classical ionomer cements formulated with zinc-boron germanium-based glasses

Composition-structure-property relationships for non-classical ionomer cements formulated with zinc-boron germanium-based glasses

Molecular Dynamics Simulations and Structural Descriptors of Radioisotope Glass Vectors for In Situ Radiotherapy

Predicting the thermal responses and radiopacity of multicomponent zinc–silicate bioglasses: A focus on ZnO, La2O3, SiO2 and TiO2

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