Professor Debra Bernhardt
Professor

Debra Bernhardt

Email: 
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

225 works between 1987 and 2024
All (225) Journal Article (203) Book Chapter (4) Conference Publication (12) Book (2) Other Outputs (4)

141 - 160 of 225 works

2008

Journal Article

The glass transition and the Jarzynski equality

Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). The glass transition and the Jarzynski equality. Journal of Chemical Physics, 129 (13) 134504, 134504.1-134504.12. doi: 10.1063/1.2982172

The glass transition and the Jarzynski equality

2008

Journal Article

Nonequilibrium free-energy relations for thermal changes

Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2008). Nonequilibrium free-energy relations for thermal changes. Physical Review Letters, 100 (25) 250601, 250601.1-250601.4. doi: 10.1103/PhysRevLett.100.250601

Nonequilibrium free-energy relations for thermal changes

2008

Journal Article

Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows

Frascoli, Federico, Searles, Debra J. and Todd, B. D. (2008). Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows. Physical Review E, 77 (5) 056217. doi: 10.1103/PhysRevE.77.056217

Chaotic properties of isokinetic-isobaric atomic systems under planar shear and elongational flows

2008

Journal Article

Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response

Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2008). Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response. Journal of Chemical Physics, 128 (16) 164515, 164515. doi: 10.1063/1.2894471

Temporal asymmetry of fluctuations in nonequilibrium steady states: links with correlation functions and nonlinear response

2008

Journal Article

On the fluctuation theorem for the dissipation function and its connection with response theory

Evans, Denis J., Searles, Debra J. and Williams, Stephen R. (2008). On the fluctuation theorem for the dissipation function and its connection with response theory. Journal of Chemical Physics, 128 (1) 014504, 014504.1-014504.6. doi: 10.1063/1.2812241

On the fluctuation theorem for the dissipation function and its connection with response theory

2008

Journal Article

Fluctuation relations, free energy calculations and irreversibility

Searles, Debra J. and Evans, Denis J. (2008). Fluctuation relations, free energy calculations and irreversibility. Chemical Modelling: Applications and Theory, 5, 182-207. doi: 10.1039/b608839m

Fluctuation relations, free energy calculations and irreversibility

2008

Journal Article

Fluctuation theorems

Sevick, E. M., Prabhakar, R., Williams, Stephen R. and Searles, Debra J. (2008). Fluctuation theorems. Annual Review of Physical Chemistry, 59 (1), 603-633. doi: 10.1146/annurev.physchem.58.032806.104555

Fluctuation theorems

2007

Journal Article

The steady state fluctuation relation for the dissipation function

Searles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2007). The steady state fluctuation relation for the dissipation function. Journal of Statistical Physics, 128 (6), 1337-1363. doi: 10.1007/s10955-007-9372-3

The steady state fluctuation relation for the dissipation function

2007

Journal Article

Boundary condition independence of molecular dynamics simulations of planar elongational flow

Frascoli, Federico, Todd, B. D. and Searles, Debra J. (2007). Boundary condition independence of molecular dynamics simulations of planar elongational flow. Physical Review E, 75 (6 Article No.066702) 066702. doi: 10.1103/PhysRevE.75.066702

Boundary condition independence of molecular dynamics simulations of planar elongational flow

2007

Journal Article

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

Bratschi, Christoph, Huber, Hanspeter and Searles, Debra J. (2007). Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. Journal of Chemical Physics, 126 (16) 164105, 164105.1-164105.8. doi: 10.1063/1.2720835

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide

2007

Journal Article

Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation

Silvester, Nicole C., Bushell, G. R., Searles, Debra J. and Brown, Christopher L. (2007). Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation. Organic & Biomolecular Chemistry, 5 (6), 917-923. doi: 10.1039/b615567g

Effect of terminal amino acids on the stability and specificity of PNA-DNA hybridisation

2007

Journal Article

Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

Searles, Debra J. and Huber, Hanspeter (2007). Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations. eMagRes, 2007. doi: 10.1002/9780470034590.emrstm0003

Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations

2007

Journal Article

Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2007). Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems. Molecular Physics, 105 (8), 1059-1066. doi: 10.1080/00268970701278393

Deterministic derivation of non-equilibrium free energy theorems for natural isothermal isobaric systems

2006

Journal Article

Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane

Travis, Karl P. and Searles, Debra J. (2006). Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane. Journal of Chemical Physics, 125 (16 Article No.164501) 164501, 164501. doi: 10.1063/1.2363380

Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane

2006

Journal Article

Numerical study of the steady state fluctuation relations far from equilibrium

Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2006). Numerical study of the steady state fluctuation relations far from equilibrium. Journal of Chemical Physics, 124 (19 Article No. 194102) 194102, 194102. doi: 10.1063/1.2196411

Numerical study of the steady state fluctuation relations far from equilibrium

2006

Journal Article

Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contraction

Frascoli, Federico, Searles, Debra J. and Todd, B. D. (2006). Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contraction. Physical Review E, 73 (4 Article No. 046206) 046206. doi: 10.1103/PhysRevE.73.046206

Chaotic properties of planar elongational flow and planar shear flow: lyapunov exponents, conjugate-pairing rule, and phase space contraction

2006

Journal Article

Temporal asymmetry of fluctuations in nonequilibrium steady states

Paneni, Carlo, Searles, Debra J. and Rondoni, Lamberto (2006). Temporal asymmetry of fluctuations in nonequilibrium steady states. Journal of Chemical Physics, 124 (11) 114109, 114109. doi: 10.1063/1.2171964

Temporal asymmetry of fluctuations in nonequilibrium steady states

2006

Conference Publication

Towards determining the interaction of fluids with nanostructured carbons

Cunning, Benjamin V., Searles, Debra J. and Bhatia, Suresh K. (2006). Towards determining the interaction of fluids with nanostructured carbons. International Conference on Nanoscience and Nanotechnology, Brisbane Australia, 3-7 July 2006. Piscataway NJ, United States: I E E E. doi: 10.1109/ICONN.2006.340711

Towards determining the interaction of fluids with nanostructured carbons

2006

Journal Article

Simulation of Liquids

Todd, B. D. and Searles, D. J. (2006). Simulation of Liquids. Chemical Modelling: Applications and Theory, Vol 4, 4, 324-404.

Simulation of Liquids

2006

Journal Article

Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids

Namazian, Mansoor, Kalantary-Fotooh, Forogh, Noorbala, Mohammad R., Searles, Debra J. and Coote, Michelle L. (2006). Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids. Journal of Molecular Structure-Theochem, 758 (2-3), 275-278. doi: 10.1016/j.theochem.2005.10.024

Moller-Plesset perturbation theory calculations of the pK(a) values for a range of carboxylic acids

Current funding

  • 2024 - 2029
    ARC Research Hub in Zero-emission Power Generation for Carbon Neutrality (ARC ITRP grant administered by QUT)
    Queensland University of Technology
    Open grant
  • 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

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
  • 2020 - 2024
    New frontiers for nonequilibrium systems
    ARC Australian Laureate Fellowships
    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

    Insight into Nonequilibrium Behaviour from Molecular Simulations

    Principal Advisor

    Other advisors: Professor Elizabeth Krenske

  • 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

    Identification of New Clean Energy Storage Systems Using Molecular Simulations

    Principal Advisor

  • Doctor Philosophy

    Chemical Reactions in Confined Systems

    Associate Advisor

    Other advisors: Professor Matt Trau

  • 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

    New technology for computational prediction of chemical reaction outcomes

    Associate Advisor

    Other advisors: Professor Elizabeth Krenske

  • 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

    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

    Effectively predicting the properties of aqueous electrolyte solutions

    Associate Advisor

    Other advisors: Dr Tim Duignan

  • Doctor Philosophy

    New technology for computational prediction of chemical reaction outcomes

    Associate Advisor

    Other advisors: Professor Elizabeth Krenske

  • Doctor Philosophy

    Investigation of pH-dependent bacterial transporters

    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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