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)

201 - 220 of 225 works

1995

Journal Article

Steady states, invariant measures, and response theory

Evans, DJ and Searles, DJ (1995). Steady states, invariant measures, and response theory. Physical Review E, 52 (6), 5839-5848. doi: 10.1103/PhysRevE.52.5839

Steady states, invariant measures, and response theory

1994

Journal Article

Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States

Evans, DJ and Searles, DJ (1994). Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States. Physical Review E, 50 (2), 1645-1648. doi: 10.1103/PhysRevE.50.1645

Equilibrium Microstates Which Generate 2Nd Law Violating Steady-States

1993

Journal Article

Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice. Journal of Computational Chemistry, 14 (12), 1553-1560. doi: 10.1002/jcc.540141218

Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the Deuterium Quadrupole Coupling-Constant in Liquid Water and Bond Lengths in Ice

1993

Journal Article

Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics Simulations

Eggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1993). Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics Simulations. Journal of Chemical Physics, 99 (11), 9163-9169. doi: 10.1063/1.465530

Thermodynamical and Structural-Properties of Neon in the Liquid and Supercritical States Obtained From Ab-Initio Calculations and Molecular-Dynamics Simulations

1993

Journal Article

The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1993). The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water. Molecular Physics, 80 (5), 1177-1182. doi: 10.1080/00268979300102961

The Use of Molecular-Dynamics Simulations with Ab-Initio Scf Calculations for the Determination of the O-17 Quadrupole Coupling-Constant in Liquid Water

1993

Journal Article

Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential

Eggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1993). Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential. Journal of Physical Chemistry, 97 (9), 1980-1984. doi: 10.1021/j100111a041

Calculation of Transport-Properties of Neon in the Liquid, Supercritical, and Gaseous State by Molecular-Dynamics Simulations Applying An Abinitio Pair Potential

1993

Book

Ab initio variational calculations of molecular vibrational-rotational spectra

Searles, Debra J. and von Nagy-Felsobuki, Ellak I. (1993). Ab initio variational calculations of molecular vibrational-rotational spectra. Berlin, Germany: Springer. doi: 10.1007/978-3-662-05561-8

Ab initio variational calculations of molecular vibrational-rotational spectra

1992

Journal Article

Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water

Eggenberger, R., Gerber, S., Huber, H., Searles, D. and Welker, M. (1992). Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water. Journal of Chemical Physics, 97 (8), 5898-5904. doi: 10.1063/1.463749

Abinitio Calculation of the Deuterium Quadrupole Coupling in Liquid Water

1992

Journal Article

Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+

Wang, F, Searles, DJ and Vonnagyfelsobuki, EI (1992). Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+. Journal of Molecular Structure, 272 (C), 73-93. doi: 10.1016/0022-2860(92)80025-D

Variational Calculations of Rotationally Resolved Infrared Properties of Li2Na+, Lina2+ and Klina+

1992

Journal Article

Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range. Chemical Physics, 164 (3), 321-329. doi: 10.1016/0301-0104(92)87071-G

Abinitio Calculation of the Shear Viscosity of Neon in the Liquid and Hypercritical State Over a Wide Pressure and Temperature-Range

1992

Journal Article

Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range. Molecular Physics, 76 (5), 1213-1219. doi: 10.1080/00268979200101991

Abinitio Calculation of the Thermal-Conductivity of Neon in the Liquid and Hypercritical State Over a Wide Pressure Range

1992

Journal Article

SVD Analysis in Fitting Property Surfaces

Wang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). SVD Analysis in Fitting Property Surfaces. Journal of the Chinese Chemical Society, 39 (4), 339-341.

SVD Analysis in Fitting Property Surfaces

1992

Journal Article

Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+

Wang, F., Searles, D. J. and Vonnagyfelsobuki, E. I. (1992). Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+. Journal of Physical Chemistry, 96 (15), 6158-6165. doi: 10.1021/j100194a014

Ab initio Rotationally Resolved Infrared-Spectrum of K2Li+

1992

Journal Article

Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment

Eggenberger, R., Gerber, S., Huber, H. and Searles, D. (1992). Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment. Journal of Physical Chemistry, 96 (14), 6104-6104. doi: 10.1021/j100193a084

Moller-Plesset Perturbative Abinitio Calculations of the Ne2 Potential - Comment

1992

Journal Article

Calculations of O-17 Nuclear-Quadrupole Coupling-Constants

Eggenberger, R, Gerber, S, Huber, H, Searles, D and Welker, M (1992). Calculations of O-17 Nuclear-Quadrupole Coupling-Constants. Journal of Molecular Spectroscopy, 151 (2), 474-481. doi: 10.1016/0022-2852(92)90580-H

Calculations of O-17 Nuclear-Quadrupole Coupling-Constants

1992

Journal Article

A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules

Searles, DJ and Vonnagyfelsobuki, EI (1992). A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules. Computer Physics Communications, 67 (3), 527-536. doi: 10.1016/0010-4655(92)90057-6

A Fitting Program for Potential-Energy Surfaces of Bent Triatomic-Molecules

1991

Journal Article

Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2

Eggenberger, R, Gerber, S, Huber, H and Searles, D (1991). Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2. Chemical Physics, 156 (3), 395-401. doi: 10.1016/0301-0104(91)89008-X

Abinitio Calculation of the 2Nd Virial-Coefficient of Neon and the Potential-Energy Curve of Ne2

1991

Journal Article

Basis Set Superposition Errors in Intermolecular Structures and Force-Constants

Eggenberger, R, Gerber, S, Huber, H and Searles, D (1991). Basis Set Superposition Errors in Intermolecular Structures and Force-Constants. Chemical Physics Letters, 183 (3-4), 223-226. doi: 10.1016/0009-2614(91)80054-2

Basis Set Superposition Errors in Intermolecular Structures and Force-Constants

1991

Journal Article

Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+

Searles, D. J. and Vonnagyfelsobuki, E. I. (1991). Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+. Journal of Chemical Physics, 95 (2), 1107-1120. doi: 10.1063/1.461140

Ab initio Variational Calculations of the Vibrational Properties of Li-3+, Li2Na+, Lina2+, and Klina+

1991

Journal Article

Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation

Searles, DJ and Vonnagyfelsobuki, EI (1991). Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation. Physical Review a, 43 (7), 3365-3372. doi: 10.1103/PhysRevA.43.3365

Abinitio Potential-Energy Surface of Lih2+ and its Analytical Representation

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

    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

    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

    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

  • 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

Completed supervision

Enquiries

Contact Professor Debra Bernhardt directly for media enquiries about:

  • Computational science
  • Molecular science
  • Theoretical science
  • Thermodynamics

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