Glass - Back to the Future!



Presenting Author:
Laura Ann Swansbury
<las52@kent.ac.uk>

article posted 02 Feb 2016


Laura Ann Swansbury After studying for an undergraduate masters degree in physics at the University of Kent, Laura wanted to carry on studying glasses using molecular dynamics. She was lucky to get offered an EPSRC studentship which allowed her to start a PhD in September 2014 working with her previous supervisor Dr. Gavin Mountjoy. Laura’s research involves modelling the role of chlorine in bioactive glasses.






Molecular Dynamics Modelling of Chlorine-Containing Oxide Glasses

Laura Ann Swansbury* and Gavin Mountjoy
School of Physical Sciences, University of Kent, Canterbury, Kent, CT2 7NH


An atomic level investigation of a series of chlorine-containing oxide glasses has been undertaken in order to help elucidate the structural role of chlorine in bioactive glass systems. There has been recent interest in the potential to use chlorine- as an alternative to fluorine-containing bioactive glasses in dental applications (e.g. [1]). This is because fluorite formation can hinder enamel regeneration [2], whilst chlorine is chemically similar to fluorine but is thought to increase the solubility of the glass network, and so reduce the time required for bone regeneration [1]. Classical molecular dynamics simulations with core-shell model interatomic potentials were run for a series of chlorine-containing oxide glasses of the form CaO-SiO2-CaCl2. The ratio of CaO to SiO2 was fixed and the proportion of CaCl2 allowed to vary. Experimental neutron and x-ray structure factors will be used to confirm the computational findings.


Figure 1: CaO-SiO2-CaCl2 glass models which contain a) 3.1% CaCl2
b) 6.5% CaCl2 c) 10.5% CaCl2 d) 27.3% CaCl2 whilst the CaO to SiO2 ratio is fixed


The yellow tetrahedra represent silicon ions and the red, green, and blue spheres represent oxygen, calcium and chlorine ions respectively.

References:

[1] X. Chen, “Novel Halide Containing Bioactive Glasses By,” Queen Mary University of London, 2015.

[2] X. Chen, N. Karpukhina, D. S. Brauer, and R. G. Hill, “Novel Highly Degradable Chloride Containing Bioactive Glasses,” Biomed. Glas., vol. 1, no. 1, pp. 108–118, 2015.