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Molecular Dynamics Simulations of Disordered Materials pp 113–135Cite as

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

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Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 215))

Abstract

This article reviews the present state of Quantitative Structure-Property Relationships (QSPR) in glass design and gives an outlook into future developments. First an overview is given of the statistical methodology, with particular emphasis to the integration of QSPR with molecular dynamics simulations to derive informative structural descriptors. Then, the potentiality of this approach as a tool for interpretative and predictive purposes is highlighted by a number of recent inspiring applications.

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Authors and Affiliations

  1. Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Modena e Reggio Emilia, Via Campi 183, 41125, Modena, Italy

    Alfonso Pedone & Maria Cristina Menziani

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  1. Alfonso Pedone
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  2. Maria Cristina Menziani
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Correspondence to Maria Cristina Menziani .

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Editors and Affiliations

  1. IPCMS, Strasbourg University, Strasbourg, France

    Carlo Massobrio

  2. Dept. of Materials Science and Engineeri, University of North Texas, Denton, Texas, USA

    Jincheng Du

  3. Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

    Marco Bernasconi

  4. Dept. of Physics, University of Bath, Bath, United Kingdom

    Philip S. Salmon

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Pedone, A., Menziani, M.C. (2015). Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P. (eds) Molecular Dynamics Simulations of Disordered Materials. Springer Series in Materials Science, vol 215. Springer, Cham. https://doi.org/10.1007/978-3-319-15675-0_5

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