COMPUTATIONAL MODELLING OF MATERIALS AND FLUIDS ON THE MOLECULAR LEVEL
Debra Bernhardt, University of Queensland, Australia
May 8, 2015, 10:00 am, NIA, Rm 101
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Abstract
Theoretical and computational molecular science is widely used to investigate materials, phase transitions, diffusion and flow. In this talk, an overview of the studies and approaches that have been used in our group to consider these systems and processes will be presented. To demonstrate our approaches, two examples of our work will be discussed in more detail: new materials for rechargeable batteries; and boron nitride nanotubes for metal matrix reinforcement.
Rechargable batteries are an integral part of technology and society today. However it is a challenge to develop batteries that have all their desired characteristics, and molecular level modelling can be used to assist in determining the suitability of new materials. We have tested various materials including graphdiyne, which shows excellent potential as an alternative material for lithium ion batteries.
Metal matrix composites incorporating boron nitride nanotubes have been proposed to have improved properties. Computational studies of boron nitride nantotubes and metals (copper, titanium and aluminium) are being used to understand the fundamental nature of the interactions between the materials. This will provide information to aid the development of reinforced metal matrix composites.
Bio
Debra Bernhardt is a Group Leader and Professor in the Australian Institute for Bioengineering and Nanotechnology (AIBN) and School of Chemistry and Molecular Biosciences at The University of Queensland, and Director of the AIBN Centre for Theoretical and Computational Molecular Science. She is recognized for her contributions to nonequilibrium statistical mechanics and thermodynamics. Her research employs a range of theoretical approaches, nonequilibrium molecular dynamics simulations and quantum chemical calculations. These techniques are used to develop a fundamental understanding of matter and study applications including transport in nanopores, fluctuations, material design, gas separation, and sustainable energy. She publishes in her maiden name (Debra J. Searles) and has over 130 publications.