Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations

Abstract

Quantitative structure-property relationship (QSPR) analysis of a series of calcium aliminosilicate (CaO-Al2O3-SiO2) glasses (103 compositions) have been performed based on structural information from molecular dynamics (MD) simulations. The definition of the structural descriptor has been explored to find the optimal form for a wide range of properties such as density, Young's modulus, hardness, and thermal expansion coefficient. In particular, different cation-oxygen single bond energies and types of short- and medium-range structural information (e.g., coordination number, network connectivity) used to define the structural descriptor Fnet were explored. The results show slightly different definitions might be needed to achieve desirable correlations between the descriptors and various properties. The work shows that QSPR analysis based on MD generated glass structures is a very promising approach to correlate a wide range of physical properties with glass compositions, hence a very valuable tool for new glass discovery and composition design.