Department of Materials, Loughborough University, Loughborough, LE11 3TU, UK.
An understanding of the thermal conductivity of materials can be very helpful in optimising their use in real-world applications. Computer simulation can provide this understanding by modelling the behaviour of the glass at the atomistic level.
The Green-Kubo technique [1, 2] can be used to derive the thermal conductivity from equilibrium molecular dynamics (MD) simulations of materials. In order to do this effectively, long-timescale simulations and correct treatment of statistical uncertainties are needed. Recent work  on simple systems such as Lennard-Jones argon and silicon with the Tersoff potential has shown that a large number (e.g. 50-100) of multiple nanosecond simulations are necessary to obtain reliable values of thermal conductivity, due to the large variations between values obtained from individual simulations.
In this presentation, we explain our ongoing work on how these techniques can be applied to vitreous silica, as a first attempt at a more general application to amorphous systems.
 M. S. Green, J. Chem. Phys. 22, 398 (1954)
 R. Kubo, J. Phys. Soc. Jpn. 12, 570-586 (1957)
 Z. Wang, S. Safarkhani, G. Lin, & X. Ruan, Int. J. Heat Mass Transf, 112, 267-278 (2017)