Professor Debra Bernhardt
Professor

Debra Bernhardt

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Phone: 
+61 7 334 63939

Background

Professor Debra Bernhardt is internationally recognised for her contributions to the development of nonequilibrium statistical mechanics and thermodynamics including far-from-equilibrium fluids and confined fluids. She is a Fellow of Australian Academy of Science and the Royal Australian Chemical Institute and an ARC Australian Laureate Fellow. Professor Bernhardt’s 30 years of research experience includes appointments at the University of Basel, Switzerland; the Australian National University; and Griffith University, where she was founding director of the Queensland Micro- and Nanotechnology Centre. Professor Bernhardt's research interests focus on the use of a range of theoretical and computational approaches to develop a fundamental understanding of the behaviour of matter, and application of these approaches to a wide range of problems including transport in nanopores, fluctuation phenomena, design of materials, gas separation, energy storage and conversion.

Availability

Professor Debra Bernhardt is:
Available for supervision
Media expert

Qualifications

  • Bachelor (Honours) of Science (Advanced), University of Newcastle
  • Doctor of Philosophy, University of Newcastle

Research impacts

Research:

Theoretical and computational molecular science: nonequilibrium systems, fluids and materials.

Professor Bernhardt has played a lead role in the development of the statistical mechanics of nonequilibrium fluids including the fluctuation theorems, that lead to many results including the fact that transport coefficients are positive. Predictions from the theories developed have been validated using nonequilibrium molecular dynamics simulations and experiment and the work has had international impact. For example, her work with the Evans and Sevick groups at the Australian National University resulted in the theoretical development of a fluctuation theorem that could be experimentally verified. This result was verified using computer simulations and experiment, providing the first experimental verification of any fluctuation theorem (Phys Rev Lett, 2002) which has been over 700 times (Scopus) and was listed by the American Institute of Physics as one of 19 notable physics developments in 2002.

Since that time fluctuation theorems have become well established area of research and is applied in a wide range of fields.

Search Professor Debra Bernhardt’s works on UQ eSpace

220 works between 1987 and 2024
All (220) Journal Article (201) Book Chapter (4) Conference Publication (11) Book (2) Other Outputs (2)

61 - 80 of 220 works

2017

Journal Article

Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

Sun, Zhuxing, Fischer, Julia Melisande Theresa Agatha, Li, Qian, Hu, Jing, Tang, Qijun, Wang, Haiqiang, Wu, Zhongbiao, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2017). Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride. Applied Catalysis B-Environmental, 216, 146-155. doi: 10.1016/j.apcatb.2017.05.064

Enhanced CO2 photocatalytic reduction on alkali-decorated graphitic carbon nitride

2017

Journal Article

Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects

Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects. Journal of Physical Chemistry C, 121 (44), 24365-24375. doi: 10.1021/acs.jpcc.7b04923

Improving sensing of sulfur-containing gas molecules with ZnO monolayers by implanting dopants and defects

2017

Journal Article

Ergodicity of non-hamiltonian equilibrium systems

Evans, Denis J., Williams, Stephen R., Rondoni, Lamberto and Searles, Debra J. (2017). Ergodicity of non-hamiltonian equilibrium systems. Computational Methods in Science and Technology, 23 (3), 175-184. doi: 10.12921/cmst.2016.0000068

Ergodicity of non-hamiltonian equilibrium systems

2017

Journal Article

Semiclathrate hydrates of methane + tetraalkylammonium hydroxides

Su, Yuan, Searles, Debra J. and Wang, Liguang (2017). Semiclathrate hydrates of methane + tetraalkylammonium hydroxides. Fuel, 203, 618-626. doi: 10.1016/j.fuel.2017.05.005

Semiclathrate hydrates of methane + tetraalkylammonium hydroxides

2017

Journal Article

PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity

Zhang, Cheng, Moonshi, Shehzahdi Shebbrin, Han, Yanxiao, Puttick, Simon, Peng, Hui, Magoling, Bryan John Abel, Reid, James C., Bernardi, Stefano, Searles, Debra J., Král, Petr and Whittaker, Andrew K. (2017). PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity. Macromolecules, 50 (15), 5953-5963. doi: 10.1021/acs.macromol.7b01285

PFPE-Based Polymeric 19F MRI Agents: A New Class of Contrast Agents with Outstanding Sensitivity

2017

Journal Article

Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage

Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage. Journal of Physical Chemistry C, 121 (27), 14393-14400. doi: 10.1021/acs.jpcc.7b02191

Graphenylene monolayers doped with alkali or alkaline earth metals: promising materials for clean energy storage

2017

Journal Article

Biphenylene and phagraphene as lithium ion battery anode materials

Ferguson, David, Searles, Debra J. and Hankel, Marlies (2017). Biphenylene and phagraphene as lithium ion battery anode materials. ACS Applied Materials & Interfaces, 9 (24), 20577-20584. doi: 10.1021/acsami.7b04170

Biphenylene and phagraphene as lithium ion battery anode materials

2017

Journal Article

Gasification of diosgenin solid waste for hydrogen production in supercritical water

Cao, Wen, Cao, Changqing, Guo, Liejin, Jin, Hui, Dargusch, Matthew, Bernhardt, Debra and Yao, Xiangdong (2017). Gasification of diosgenin solid waste for hydrogen production in supercritical water. International Journal of Hydrogen Energy, 42 (15), 9448-9457. doi: 10.1016/j.ijhydene.2017.03.115

Gasification of diosgenin solid waste for hydrogen production in supercritical water

2017

Journal Article

Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries

Farokh Niaei, Amir H., Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2017). Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries. Journal of Power Sources, 343, 354-363. doi: 10.1016/j.jpowsour.2017.01.027

Sodium-intercalated bulk graphdiyne as an anode material for rechargeable batteries

2017

Journal Article

Switched photocurrent on tin sulfide-based nanoplate photoelectrodes

Chen, Hongjun, Lyu, Miaoqiang, Zhang, Meng, Feron, Krishna, Searles, Debra J., Dargusch, Matthew, Yao, Xiangdong and Wang, Lianzhou (2017). Switched photocurrent on tin sulfide-based nanoplate photoelectrodes. ChemSusChem, 10 (4), 670-674. doi: 10.1002/cssc.201601603

Switched photocurrent on tin sulfide-based nanoplate photoelectrodes

2017

Journal Article

Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations

Han, Kuk Nam, Bernardi, Stefano, Wang, Lianzhou and Searles, Debra J. (2017). Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations. Journal of Physical Chemistry C, 121 (1), 381-391. doi: 10.1021/acs.jpcc.6b10316

Water structure and transport in zeolites with pores in one or three dimensions from molecular dynamics simulations

2016

Journal Article

Hydrogen production from supercritical water gasification of chicken manure

Cao, Wen, Cao, Changqing, Guo, Liejin, Jin, Hui, Dargusch, Matthew, Bernhardt, Debra and Yao, Xiangdong (2016). Hydrogen production from supercritical water gasification of chicken manure. International Journal of Hydrogen Energy, 41 (48), 22722-22731. doi: 10.1016/j.ijhydene.2016.09.031

Hydrogen production from supercritical water gasification of chicken manure

2016

Journal Article

A derivation of the gibbs equation and the determination of change in gibbs entropy from calorimetry

Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2016). A derivation of the gibbs equation and the determination of change in gibbs entropy from calorimetry. Australian Journal of Chemistry, 69 (12), 1413-1419. doi: 10.1071/CH16447

A derivation of the gibbs equation and the determination of change in gibbs entropy from calorimetry

2016

Journal Article

Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations

Hodges, Emma, Cooke, B. M., Sevick E.M., Searles, Debra J., Dunweg, B. and Prakash, J. Ravi (2016). Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations. Soft Matter, 12 (48), 9803-9820. doi: 10.1039/C6SM02549H

Equilibrium binding energies from fluctuation theorems and force spectroscopy simulations

2016

Journal Article

Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material

Hussain, Tanveer, Hankel, Marlies and Searles, Debra J. (2016). Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material. Journal of Physical Chemistry C, 120 (44), 25180-25188. doi: 10.1021/acs.jpcc.6b06182

Computational evaluation of lithium-functionalized carbon nitride (g-C6N8) monolayer as an efficient hydrogen storage material

2016

Journal Article

On typicality in nonequilibrium steady states

Evans, Denis J., Williams, Stephen R., Searles, Debra J. and Rondoni, Lamberto (2016). On typicality in nonequilibrium steady states. Journal of Statistical Physics, 164 (4), 842-857. doi: 10.1007/s10955-016-1563-3

On typicality in nonequilibrium steady states

2016

Journal Article

Ion-responsive 19F MRI contrast agents for the detection of cancer cells

Zhang, Cheng, Moonshi, Shehzahdi Shebbrin, Peng, Hui, Puttick, Simon, Reid, James, Bernardi, Stefano, Bernhardt, Debra J. and Whittaker, Andrew K. (2016). Ion-responsive 19F MRI contrast agents for the detection of cancer cells. ACS Sensors, 1 (6), 757-765. doi: 10.1021/acssensors.6b00216

Ion-responsive 19F MRI contrast agents for the detection of cancer cells

2016

Journal Article

Effect of carbon chain length of organic salts on the thermodynamic stability of methane hydrate

Su, Yuan, Bernardi, Stefano, Searles, Debra J. and Wang, Liguang (2016). Effect of carbon chain length of organic salts on the thermodynamic stability of methane hydrate. Journal of Chemical and Engineering Data, 61 (5), 1952-1960. doi: 10.1021/acs.jced.6b00185

Effect of carbon chain length of organic salts on the thermodynamic stability of methane hydrate

2016

Journal Article

Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage

Hussain, Tanveer, Searles, Debra J. and Takahashi, Keisuke (2016). Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage. Journal of Physical Chemistry A, 120 (12), 2009-2013. doi: 10.1021/acs.jpca.5b12739

Reversible hydrogen uptake by BN and BC3 monolayers functionalized with small Fe clusters: a route to effective energy storage

2016

Journal Article

Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation

Rohmann, Christoph, Sun, Qiao and Searles, Debra J. (2016). Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation. Journal of Physical Chemistry C, 120 (6), 3509-3518. doi: 10.1021/acs.jpcc.5b10698

Interaction of Al, Ti, and Cu atoms with boron nitride nanotubes: a computational investigation

Current funding

  • 2023 - 2030
    ARC Centre of Excellence for Green Electrochemical Transformation of Carbon Dioxide
    ARC Centres of Excellence
    Open grant
  • 2023 - 2026
    Integrated solar to chemical production and membrane concentration system
    ARC Linkage Projects
    Open grant
  • 2020 - 2024
    New frontiers for nonequilibrium systems
    ARC Australian Laureate Fellowships
    Open grant

Past funding

  • 2021 - 2023
    Towards a molecular level understanding of flow-induced physical and chemical reactions
    Pawsey Centre for Extreme Scale Readiness
    Open grant
  • 2020 - 2022
    Strategic Design of Nanoarchitectured Porous Carbon and Investigation of Charging/Discharging Mechanisms in Supercapacitors for Future Energy Storage Systems
    Foundation for Australia-Japan Studies
    Open grant
  • 2019 - 2022
    Sustaining and enhancing merit-based research access to the National Computational Infrastructure (ARC LIEF project administered by ANU)
    Australian National University
    Open grant
  • 2019 - 2024
    Promoting new reaction pathways with nonequilibrium flow
    ARC Discovery Projects
    Open grant
  • 2017 - 2019
    Design of Polymers for 3D Printing via Non-equilibrium Molecular Dynamics Simulation
    United States Asian Office of Aerospace Research and Development
    Open grant
  • 2016 - 2018
    Maintaining and enhancing merit-based access to the NCI National Facility (ARC LIEF project administered by The Australian National University)
    Australian National University
    Open grant
  • 2014 - 2015
    FlashLite: A High Performance Machine for Data Intensive Science
    ARC Linkage Infrastructure, Equipment and Facilities
    Open grant
  • 2014
    A parallel computer facility for modelling and simulation
    UQ Major Equipment and Infrastructure
    Open grant
  • 2014 - 2016
    Properties of nonequilibrium steady states
    ARC Discovery Projects
    Open grant
  • 2014 - 2018
    Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation
    ARC Discovery Projects
    Open grant
  • 2013 - 2016
    Composite Reinforcement using Boron Nitride Nanotubes
    United States Asian Office of Aerospace Research and Development
    Open grant
  • 2012 - 2013
    Computational studies of melting and the solvation properties of ionic liquids
    ARC Discovery Projects
    Open grant
  • 2012 - 2013
    Dissipation and Relaxation in Statistical Mechanics
    ARC Discovery Projects
    Open grant

Availability

Professor Debra Bernhardt is:
Available for supervision

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Supervision history

Current supervision

  • Doctor Philosophy

    Insight into Nonequilibrium Behaviour from Molecular Simulations

    Principal Advisor

    Other advisors: Professor Elizabeth Krenske

  • Doctor Philosophy

    Identification of new clean energy storage systems using molecular simulations

    Principal Advisor

  • Doctor Philosophy

    Rational Design of Materials for Energy Applications using Computational Methods

    Principal Advisor

  • Doctor Philosophy

    Electrolytes and Interfaces in Rechargeable Batteries

    Principal Advisor

    Other advisors: Dr Cheng Zhang, Dr Stephen Sanderson

  • Doctor Philosophy

    The effect of membrane composition on protein-ligand interactions in drug design and delivery

    Associate Advisor

    Other advisors: Professor Megan O'Mara

  • Doctor Philosophy

    Next-generation polymer-based solid electrolytes for advanced batteries

    Associate Advisor

    Other advisors: Dr Cheng Zhang

  • Doctor Philosophy

    New technology for computational prediction of chemical reaction outcomes

    Associate Advisor

    Other advisors: Professor Elizabeth Krenske

  • Doctor Philosophy

    Prediction of new electrolytes for improved electrical energy storage.

    Associate Advisor

    Other advisors: Dr Tim Duignan

  • Doctor Philosophy

    Molecular basis of membrane-mediated antimicrobial resistance.

    Associate Advisor

    Other advisors: Professor Alan Mark

Completed supervision

Enquiries

Contact Professor Debra Bernhardt directly for media enquiries about:

  • Computational science
  • Molecular science
  • Theoretical science
  • Thermodynamics

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