• Computational Studies of Nanomaterials for Clean Energy Applications

    Project keywords

    Nanomaterials, Materials, Manufacturing, Energy, Sustainability, Computational Materials Science, Computational Quantum Chemistry, Carbon dioxide sequestration, Composite Materials, Hydrogen Storage and production, Lithium ion batteries

    Project summary

    Development of new materials drives innovative developments for a wide range of applications. Computational chemistry can provide an efficient means of testing new materials, as well as enabling an understanding of the fundamental science that underlies the processes being studied.  We are currently particularly interested in using computational atomic level calculations to assist in the development of new materials for clean energy technologies, with projects on carbon capture and release, hydrogen storage and production and new materials for battery technologies such as lithium ion batteries.

    The level of CO2 in the atmosphere and which is continuing to be produced is a major environmental concern.  Although CO2 can be effectively captured on various materials, the ability to then release it from those materials for processing or storage is problematic.  Our recent work has demonstrated that by changing the charge on a BN nanomaterials, carbon dioxide can be adsorbed and released. This approach might be useful for other materials and provides an alternative approach to CO2 capture and release.

    We are also carrying out various studies on the capture and production of H2, due to it potential as a clean fuel. Carbon materials and nanoparticles bonded to carbon materials have been shown to provide a catalytic effect for the enhancement of hydrogen evolution. These studies have involved density function al theory calculations of the nanoparticles on the surfaces, as well as explored potential reaction pathways for the release of H2.

    Calculations on diffusion of lithium in lithium ion batteries have also been directed to the identification of novel new materials for better performance of these batteries.

    Project contacts

    Lead investigator Professor Debra Bernhardt
    Research group Bernhardt Group
    Contact email d.bernhardt@uq.edu.au
    Nanomaterials, Materials, Manufacturing, Energy, Sustainability, Computational Materials Science, Computational Quantum Chemistry, Carbon dioxide sequestration, Composite Materials, Hydrogen Storage and production, Lithium ion batteries
  • Fluctuations in Nanoscale systems

    Project keywords

    Nonequilibirum systems, Fluctuations, Free energy calculations, Solubility, Phase changes, Properties of nanoscale systems, Transport processes, Jarzynski Equality Fluctuation Relations, Nanomaterials, Manufacturing, Materials, Nanobiotechnology

    Project summary

    Fluctuations become very significant as system sizes decrease, and therefore are important in understanding the properties and behaviour or nanoscale systems. Observation of the distribution of fluctuations can also be used to measure properties of systems that are difficult to determine in other ways.

    This project involves use of fundamental science to develop new relationships applicable to small systems. We have developed new statistical mechanical relationships that are applicable near and far from equilibrium that both characterise the fluctuations and can be used to derive exact relationships in nonequilibrium thermodynamics.

    Project contacts

    Lead investigator Professor Debra Bernhardt
    Research group Bernhardt Group
    Contact email d.bernhardt@uq.edu.au
    Nonequilibirum systems, Fluctuations, Free energy calculations, Solubility, Phase changes, Properties of nanoscale systems, Transport processes, Jarzynski Equality Fluctuation Relations, Nanomaterials, Materials, Manufacturing, Nanobiotechnology
  • Nanoporous membranes for gas separation

    Project keywords

    Nanomaterials, Energy, Gas separation, Quantum dynamics, Nanoporous membranes, Membrane design, Quantum sieving, Transport

    Project summary

    The separation of gases plays a key role in various processes from the industrial to the small scale, including applications such as hydrogen production from syngas, separating atmospheric gases for medical and industrial use, and isotope separation for nuclear power utilization. Among the diverse approaches for gas separation, membrane technology offers several benefits including facile operation, low energy consumption, and easy maintenance. During such a process, gas in a mixture is separated when it is forced to diffuse through a membrane by exploiting the differences in the relative capture/penetration rates of the gas components at the surface of the structure and/or relative diffusion rates of the gas components inside the structure. Normally two parameters can be used to describe the performance of a membrane, permeance and selectivity. Permeance indicates the membrane’s processing capacity per unit time: a high permeance means a high productivity of the membrane. Selectivity expresses the membrane’s capacity to separate a desired component from the feed mixture. Carbon materials are widely used in membrane gas separations, since carbon is abundant and controlled synthesis of its allotropes has been extensively studied. In particular, one would like to design and synthesize carbon membranes having desired functional properties. This objective can be greatly aided by molecular modelling, which is able to predict the relevant properties of the materials.

    Project contacts

    Lead investigator Professor Debra Bernhardt
    Research group Bernhardt Group
    Contact email d.bernhardt@uq.edu.au
    Nanomaterials, Energy, Gas separation, Quantum dynamics, Nanoporous membranes, Membrane design, Quantum sieving, Transport
  • Transport in nanoporous materials

    Project keywords

    Nanomaterials, Energy, Manufacturing, Sustainability, Slip, Transport, Dynamical Systems, Friction, TTCF

    Project summary

    Transport through microporous materials is at the core of many applications of industrial relevance, from drug delivery to species separation and desalination. This has been enabled partly due to the technological developments in nanoscale devices but also to a better theoretical understanding of the interactions involved.

    Even though theoretical models have a long history they only work in limiting cases, e.g. low or high densities, and highly idealized interactions between fluid-fluid and fluid-wall elements. This is, to a certain extent, unavoidable due to the extremely complex physical processes that take place inside pores and membranes even for simple atomic systems.

    In this project we investigate systems in ultra-confined geometries (e.g. slit pores, nanotubes, zeolites) composed of atomic or light molecular elements, such as water, and characterize phenomena of interest such as slip at interfaces and fluid friction. We propose a new and efficient method to directly calculate slip at the wall-fluid interface through Nonequilibrium Molecular Dynamics simulations therefore offering a cheap but reliable alternative to the application of theoretical models of idealized systems. We study how molecular weight and shape might influence transport and slip in nanopores of different composition and conformation. This knowledge will prove fundamental to the design and fabrication of new devices for the nanotechnology industry.

    We are also applying this knowledge in the context of desalination, to research new and more efficient zeolites optimizing water diffusivity while maximizing salt ions rejection. 

    Project contacts

    Lead investigator Professor Debra Bernhardt
    Research group Bernhardt Group
    Contact email d.bernhardt@uq.edu.au
    Nanomaterials, Energy, Manufacturing, Sustainability, Slip, Transport, Dynamical Systems, Friction, TTCF
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