Loading [MathJax]/jax/output/CommonHTML/jax.js
World Scientific
Skip main navigation

Cookies Notification

We use cookies on this site to enhance your user experience. By continuing to browse the site, you consent to the use of our cookies. Learn More
×

System Upgrade on Tue, May 28th, 2024 at 2am (EDT)

Existing users will be able to log into the site and access content. However, E-commerce and registration of new users may not be available for up to 12 hours.
For online purchase, please visit us again. Contact us at customercare@wspc.com for any enquiries.

Structural properties of liquid aluminosilicate with varying Al2O3/SiO2 ratios: Insight from analysis and visualization of molecular dynamics data

    https://doi.org/10.1142/S0217984917500361Cited by:8 (Source: Crossref)

    Molecular dynamics (MD) simulations and visualizations were explored to investigate the changes in structure of liquid aluminosilicates. The models were constructed for four compositions with varying Al2O3/SiO2 ratio. The local structure and network topology was analyzed through the pair of radial distribution functions, bond angle, bond length and coordination number distributions. The results showed that the structure of aluminosilicates mainly consists of the basic structural units TOy (T is Al or Si; y = 3, 4, 5). Two adjacent units TOy are linked to each other through common oxygen atoms and form continuous random network of basic structural units TOy. The bond statistics (corner-, edge- and face- sharing) between two adjacent TOy units are investigated in detail. The self-diffusion coefficients for three atomic types are affected by the degree of polymerization (DOP) of network characterized by the proportions of nonbridging oxygen (NBO) and Qn species in the system. It was found that Q4 and Q3 tetrahedral species (tetrahedron with four and three bridging oxygens, respectively) decreases, while Q0 (with four nonbridging oxygen) increase with increasing Al2O3/SiO2 molar ratio, suggesting that a less polymerized network was formed. The structural and dynamical heterogeneities, micro-phase separation and liquid–liquid phase transition are also discussed in this work.