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

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

101 - 120 of 225 works

2014

Journal Article

Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation

Sun, Chenghua and Searles, Debra J. (2014). Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation. Journal of Physical Chemistry C, 118 (21), 11267-11270. doi: 10.1021/jp503244c

Electronics, vacancies, optical properties, and band engineering of red photocatalyst SrNbo3: a computational investigation

2014

Journal Article

Applicability of optimal protocols and the Jarzynski equality

Davie, Stuart J, Jepps, Owen G, Rondoni, Lamberto, Reid, James C and Searles, Debra J (2014). Applicability of optimal protocols and the Jarzynski equality. Physica Scripta, 89 (4) 048002, 048002. doi: 10.1088/0031-8949/89/04/048002

Applicability of optimal protocols and the Jarzynski equality

2014

Journal Article

Carbon dioxide capture and gas separation on B80 fullerene

Sun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun and Searles, Debra J. (2014). Carbon dioxide capture and gas separation on B80 fullerene. Journal of Physical Chemistry C, 118 (4), 2170-2177. doi: 10.1021/jp407940z

Carbon dioxide capture and gas separation on B80 fullerene

2014

Book Chapter

The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema

Reid, James C., Brookes, Sarah J., Evans, Denis J. and Searles, Debra J. (2014). The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema. Beyond the second law: entropy production and non-equilibrium systems. (pp. 31-47) edited by Roderick C. Dewar, Charles H. Lineweaver, Robert K. Niven and Klaus Regenauer-Lieb. Heidelberg, Germany: Springer. doi: 10.1007/978-3-642-40154-1_2

The dissipation function: its relationship to entropy production, theorems for nonequilibrium systems and observations on its extrema

2014

Conference Publication

CO2 activation and conversion on majority and minority faces of TiO2 anatase

Rohmann, Christoph, Sun, Chenghua and Searles, Debra (2014). CO2 activation and conversion on majority and minority faces of TiO2 anatase. 247th National Spring Meeting of the American Chemical Society (ACS), Dallas, TX United States, 16-20 March 2014. Washington, DC United States: American Chemical Society.

CO2 activation and conversion on majority and minority faces of TiO2 anatase

2014

Journal Article

On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics

Williams, Stephen R., Searles, Debra J. and Evans, Denis J. (2014). On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics. Molecular Simulation, 40 (1-3), 208-217. doi: 10.1080/08927022.2013.843175

On the relationship between dissipation and the rate of spontaneous entropy production from linear irreversible thermodynamics

2014

Journal Article

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

Jin, Hui, Wang, Lianzhou, Searles, Debra J. and Sun, Chenghua (2014). Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water. Chinese Science Bulletin, 59 (18), 2175-2180. doi: 10.1007/s11434-014-0229-2

Comparison of the effect of hydrogen incorporation and oxygen vacancies on the properties of anatase TiO2: electronics, optical absorption, and interaction with water

2013

Journal Article

Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2

Sun, Chenghua and Searles, Debra J. (2013). Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2. Journal of Physical Chemistry C, 117 (50), 26454-26459. doi: 10.1021/jp408858u

Origin of the visible light absorption of boron/nitrogen Co-doped anatase TiO2

2013

Journal Article

ChemInform Abstract: Charge‐Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials.

Sun, Qiao, Li, Zhen, Searles, Debra J., Chen, Ying, Lu, Gaoqing and Du, Aijun (2013). ChemInform Abstract: Charge‐Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials.. ChemInform, 44 (40). doi: 10.1002/chin.201340009

ChemInform Abstract: Charge‐Controlled Switchable CO2 Capture on Boron Nitride Nanomaterials.

2013

Journal Article

Local fluctuation theorem for large systems

Michel, Guillaume and Searles, Debra J. (2013). Local fluctuation theorem for large systems. Physical Review Letters, 110 (26) 260602. doi: 10.1103/PhysRevLett.110.260602

Local fluctuation theorem for large systems

2013

Journal Article

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

Sun, Qiao, Li, Zhen, Searles, Debra J., Chen, Ying, Lu, Gaoqing (Max) and Du, Aijun (2013). Charge-controlled switchable CO2 capture on boron nitride nanomaterials. Journal of the American Chemical Society, 135 (22), 8246-8253. doi: 10.1021/ja400243r

Charge-controlled switchable CO2 capture on boron nitride nanomaterials

2013

Journal Article

Time reversibility, correlation decay and the steady state fluctuation relation for dissipation

Searles, Debra J., Johnston, Barbara M., Evans, Denis J. and Rondoni, Lamberto (2013). Time reversibility, correlation decay and the steady state fluctuation relation for dissipation. Entropy, 15 (5), 1503-1515. doi: 10.3390/e15051503

Time reversibility, correlation decay and the steady state fluctuation relation for dissipation

2013

Journal Article

Free energy calculations with reduced potential cutoff radii

Davie, Stuart J., Reid, James C. and Searles, Debra J. (2013). Free energy calculations with reduced potential cutoff radii. Journal of Chemical Theory and Computation, 9 (4), 2083-2089. doi: 10.1021/ct300953u

Free energy calculations with reduced potential cutoff radii

2013

Book Chapter

Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration

Reid, James C., Williams, Stephen R., Searles, Debra J., Rondoni, Lamberto and Evans, Denis J. (2013). Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration. Nonequilibrium statistical physics of small systems: fluctuation relations and beyond. (pp. 57-82) edited by Rainer Klages, Wolfram Just and Christopher Jarzynski. Weinheim, Germany: Wiley-VCH Verlag. doi: 10.1002/9783527658701.ch2

Fluctuation relations and the foundations of statistical thermodynamics: a deterministic approach and numerical demonstration

2013

Journal Article

Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides

Yu, Huize, Du, Aijun, Song, Y. and Searles, Debra J. (2013). Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides. Journal of Physical Chemistry C, 117 (42), 21643-21650. doi: 10.1021/jp406081v

Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides

2012

Journal Article

A local dissipation theorem

Talaei, Zahra, Reid, James C. and Searles, Debra J. (2012). A local dissipation theorem. Journal of Chemical Physics, 137 (21) 214110, 214110.1-214110.5. doi: 10.1063/1.4768897

A local dissipation theorem

2012

Journal Article

Lithium storage on graphdiyne predicted by DFT calculations

Sun, Chenghua and Searles, Debra J. (2012). Lithium storage on graphdiyne predicted by DFT calculations. Journal of Physical Chemistry C, 116 (50), 26222-26226. doi: 10.1021/jp309638z

Lithium storage on graphdiyne predicted by DFT calculations

2012

Journal Article

Response theory for confined systems

Bernardi, Stefano, Brookes, Sarah J., Searles, Debra J. and Evans, Denis J. (2012). Response theory for confined systems. Journal of Chemical Physics, 137 (7) 074114, 074114.1-074114.7. doi: 10.1063/1.4746121

Response theory for confined systems

2012

Journal Article

The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality

Davie, Stuart J., Reid, James C. and Searles, Debra J. (2012). The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality. Journal of Chemical Physics, 136 (17) 174111, 174111. doi: 10.1063/1.4707348

The free energy of expansion and contraction: treatment of arbitrary systems using the Jarzynski equality

2012

Journal Article

Contribution of the stochastic forces to the fluctuation theorem

Michel, Guillaume and Searles, Debra J. (2012). Contribution of the stochastic forces to the fluctuation theorem. Physical Review E, 85 (4) 042102. doi: 10.1103/PhysRevE.85.042102

Contribution of the stochastic forces to the fluctuation theorem

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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