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)

161 - 180 of 225 works

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

2005

Journal Article

New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint

Bright, Joanne N., Evans, Denis J. and Searles, Debra J. (2005). New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint. Journal of Chemical Physics, 122 (19) 194106, 194106.1-194106.8. doi: 10.1063/1.1900724

New observations regarding deterministic, time-reversible thermostats and Gauss's principle of least constraint

2005

Journal Article

Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

Evans, Denis J., Searles, Debra J. and Rondoni, Lamberto (2005). Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium. Physical Review E, 71 (5) 056120, 056120.1-056120.12. doi: 10.1103/PhysRevE.71.056120

Application of the Gallavotti-Cohen fluctuation relation to thermostated steady states near equilibrium

2005

Journal Article

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids

Jepps, O. G., Bhatia, S. K. and Searles, D. J. (2005). Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids. Langmuir, 21 (1), 229-239. doi: 10.1021/la047984g

Effects of the juxtaposition of carbonaceous slit pores on the overall transport behavior of adsorbed fluids

2004

Journal Article

Independence of the transient fluctuation theorem to thermostatting details

Williams, Stephen. R., Searles, Debra. J. and Evans, Denis. J. (2004). Independence of the transient fluctuation theorem to thermostatting details. Physical Review E, 70 (6) 066113, 066113.1-066113.6. doi: 10.1103/PhysRevE.70.066113

Independence of the transient fluctuation theorem to thermostatting details

2004

Journal Article

Reversibility in nonequilibrium trajectories of an optically trapped particle

Reid, JC, Carberry, DM, Wang, GM, Sevick, EM, Evans, DJ and Searles, DJ (2004). Reversibility in nonequilibrium trajectories of an optically trapped particle. Physical Review E, 70 (1). doi: 10.1103/PhysRevE.70.016111

Reversibility in nonequilibrium trajectories of an optically trapped particle

2004

Book Chapter

Molecular Dynamics and NMR Parameter Calculations

Searles, Debra J. and Huber, Hanspeter (2004). Molecular Dynamics and NMR Parameter Calculations. Calculation of NMR and EPR Parameters. (pp. 175-189) Weinheim, Germany: Wiley. doi: 10.1002/3527601678.ch11

Molecular Dynamics and NMR Parameter Calculations

2004

Journal Article

Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide

Muller, MG, Hardy, EH, Vogt, PS, Bratschi, C, Kirchner, B, Huber, H and Searles, DJ (2004). Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide. Journal of the American Chemical Society, 126 (14), 4704-4710. doi: 10.1021/ja0397759

Calculation of the deuteron quadrupole relaxation rate in a mixture of water and dimethyl sulfoxide

2004

Journal Article

Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap

Carberry, DM, Reid, JC, Wang, GM, Sevick, EM, Searles, DJ and Evans, DJ (2004). Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap. Physical Review Letters, 92 (14) 140601, 140601.1-140601.4. doi: 10.1103/PhysRevLett.92.140601

Fluctuations and irreversibility: An experimental demonstration of a second-law-like theorem using a colloidal particle held in an optical trap

2004

Journal Article

The fluctuation theorem and Lyapunov weights

Jepps, O. G., Evans, D. J. and Searles, D. J. (2004). The fluctuation theorem and Lyapunov weights. Physica D-nonlinear Phenomena, 187 (1-4), 326-337. doi: 10.1016/j.physd.2003.09.019

The fluctuation theorem and Lyapunov weights

2004

Conference Publication

The fluctuation theorem and Lyapunov weights

Jepps, Owen, Evans, Denis J. and Searles, Debra J. (2004). The fluctuation theorem and Lyapunov weights. International Workshop and Seminar on Microscopic Chaos and Transport in Many-Particle Systems, Dresden, Germany, 5-25 August 2002. doi: 10.1016/j.physd.2003.09.019

The fluctuation theorem and Lyapunov weights

2004

Journal Article

Modeling molecular transport in slit pores

Jepps, O. G., Bhatia, S. K. and Searles, D. J. (2004). Modeling molecular transport in slit pores. Journal of Chemical Physics, 120 (11), 5396-5406. doi: 10.1063/1.1647516

Modeling molecular transport in slit pores

2004

Journal Article

Fluctuations relations for nonequilibrium systems

Searles, Debra J. and Evans, Denis J. (2004). Fluctuations relations for nonequilibrium systems. Australian Journal of Chemistry, 57 (12), 1119-1123. doi: 10.1071/CH04115

Fluctuations relations for nonequilibrium systems

2003

Journal Article

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

Hardy, Edme H., Muller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter and Searles, Debra J. (2003). How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. Journal of Chemical Physics, 119 (12), 6184-6193. doi: 10.1063/1.1602071

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study

2003

Journal Article

Wall mediated transport in confined spaces: Exact theory for low density

Jepps, O. G., Bhatia, S. K. and Searles, D. J. (2003). Wall mediated transport in confined spaces: Exact theory for low density. Physical Review Letters, 91 (12) 126102, 126102. doi: 10.1103/PhysRevLett.91.126102

Wall mediated transport in confined spaces: Exact theory for low density

2002

Journal Article

The fluctuation theorem

Evans, Denis J. and Searles, Debra J. (2002). The fluctuation theorem. Advances in Physics, 51 (7), 1529-1585. doi: 10.1080/00018730210155133

The fluctuation theorem

2002

Journal Article

Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales

Wang, G. M., Sevick, E. M., Mittag, E., Searles, D. J. and Evans, D. J. (2002). Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales. Physical Review Letters, 89 (5) 050601, 050601.1-050601.4. doi: 10.1103/PhysRevLett.89.050601

Experimental demonstration of violations of the second law of thermodynamics for small systems and short time scales

2002

Journal Article

Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

Huber, Hanspeter, Kirchner, Barbara and Searles, Debra J. (2002). Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry. Journal of Molecular Liquids, 98-9, 71-77. doi: 10.1016/S0167-7322(01)00310-5

Is there an iceberg effect in the water/DMSO mixture? Some information from computational chemistry

2002

Journal Article

Isobaric-isothermal fluctuation theorem

Mittag, Emil, Searles, Debra J. and Evans, Denis J. (2002). Isobaric-isothermal fluctuation theorem. Journal of Chemical Physics, 116 (16), 6875-6879. doi: 10.1063/1.1462043

Isobaric-isothermal fluctuation theorem

2001

Journal Article

Electric field gradients are highly pair-additive

Muller, Markus G., Kirchner, Barbara, Vogt, Patrick S., Huber, Hanspeter and Searles, Debra J. (2001). Electric field gradients are highly pair-additive. Chemical Physics Letters, 346 (1-2), 160-162. doi: 10.1016/S0009-2614(01)00949-6

Electric field gradients are highly pair-additive

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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