Qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses

Article Abstract:

The applicability of the quantitative structure-activity relationship approach for the rationalization and prediction of the technology-related properties of a series of complex multicomponent glasses are tested. The statistical models obtained by making use of structural descriptors with high information content can be considered as useful so as to exploit and rationalize the large amount of data derived by molecular simulations and to gain further insight into the physical process that determines the properties of interest.

Chemistry, Analytic, Quantitative chemical analysis, Glass research, Chemical properties

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A computational tool for the prediction of crystalline phase obtained from controlled crystallization of glasses

Article Abstract:

An automatic, computational tool (named CLUSTER) for the prediction of the most probable crystal phase that could separate from glasses is developed. The results obtained by analyzing the molecular simulations trajectories of several potential bioglasses and glass ceramics by means of the CLUSTER program reveal that the tool developed is able to highlight the main feature of the nucleation process encoded in the simulate glasses.

Analysis, Molecular dynamics, Crystallization

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A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses

Article Abstract:

A self-consistent pairwise interatomic potential model was developed by means of empirical fitting on structural parameters and elastic constant of binary oxides using free energy minimization. The potential derived was able to reproduce structural parameters and mechanical properties of a wide range of crystal silicates and glasses at high-pressure and high temperature conditions.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicates, Silica, Vitreous, Vitreous silica, Mechanical properties

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