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 has held 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

228 works between 1987 and 2026
All (228) Journal Article (208) Book Chapter (4) Conference Publication (12) Book (2) Other Outputs (2)

41 - 60 of 228 works

2020

Journal Article

Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning

Melisande Fischer, Julia, Hunter, Michelle, Hankel, Marlies, Searles, Debra J., Parker, Amanda J. and Barnard, Amanda S. (2020). Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning. ChemCatChem, 12 (20), 5109-5120. doi: 10.1002/cctc.202000536

Accurate prediction of binding energies for two-dimensional catalytic materials using machine learning

2020

Journal Article

Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation

Demir, Baris, Chan, Kit-ying and Searles, Debra J. (2020). Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation. Macromolecules, 53 (18) acs.macromol.0c00824, 7635-7649. doi: 10.1021/acs.macromol.0c00824

Structural electrolytes based on epoxy resins and ionic liquids: a molecular-level investigation

2020

Journal Article

Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups

Nanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Niaei, Amir H. Farokh, Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000116, 953-960. doi: 10.1002/batt.202000116

Potassium‐ion storage in cellulose derived hard carbon: the role of functional groups

2020

Journal Article

Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration

Bu, Saiyu, Yao, Nan, Hunter, Michelle A., Searles, Debra J. and Yuan, Qinghong (2020). Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration. npj Computational Materials, 6 (1) 128. doi: 10.1038/s41524-020-00393-5

Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration

2020

Journal Article

Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups

Nanjundan, Ashok Kumar, Gaddam, Rohit Ranganathan, Farokh Niaei, Amir H., Annamalai, Pratheep K., Dubal, Deepak P., Martin, Darren James, Yamauchi, Yusuke, Searles, Debra J. and Zhao, Xiu Song (2020). Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups. Batteries and Supercaps, 3 (9) batt.202000183, 791-791. doi: 10.1002/batt.202000183

Cover Feature: Potassium‐ion storage in cellulose‐derived hard carbon: the role of functional groups

2020

Journal Article

New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation

Radchenko, Alexei V., Chabane, Houssém, Demir, Baris, Searles, Debra J., Duchet-Rumeau, Jannick, Gérard, Jean-François, Baudoux, Jérôme and Livi, Sébastien (2020). New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation. ACS Sustainable Chemistry and Engineering, 8 (32) acssuschemeng.0c03832, 12208-12221. doi: 10.1021/acssuschemeng.0c03832

New epoxy thermosets derived from a bisimidazolium ionic liquid monomer: an experimental and modeling investigation

2020

Journal Article

Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries

Debnath, Shaikat, Phan, Calvin, Searles, Debra J. and Hankel, Marlies (2020). Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries. ACS Applied Energy Materials, 3 (8) acsaem.0c00805, 7404-7415. doi: 10.1021/acsaem.0c00805

Graphdiyne and hydrogen-substituted graphdiyne as potential cathode materials for high-capacity aluminum-ion batteries

2020

Journal Article

Low-fouling fluoropolymers for bioconjugation and in vivo tracking

Fu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah, Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent, Kent, Stephen, Searles, Debra and Whittaker, Andrew (2020). Low-fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie International Edition, 59 (12), 4729-4735. doi: 10.1002/anie.201914119

Low-fouling fluoropolymers for bioconjugation and in vivo tracking

2020

Journal Article

Shaping the Future of solid-state electrolytes through computational modeling

Baktash, Ardeshir, Reid, James C., Yuan, Qinghong, Roman, Tanglaw and Searles, Debra J. (2020). Shaping the Future of solid-state electrolytes through computational modeling. Advanced Materials, 32 (18) 1908041, 1908041. doi: 10.1002/adma.201908041

Shaping the Future of solid-state electrolytes through computational modeling

2020

Journal Article

Low‐fouling fluoropolymers for bioconjugation and in vivo tracking

Fu, Changkui, Demir, Baris, Alcantara, Sheilajen, Kumar, Vinod, Han, Felicity, Kelly, Hannah G., Tan, Xiao, Yu, Ye, Xu, Weizhi, Zhao, Jiacheng, Zhang, Cheng, Peng, Hui, Boyer, Cyrille, Woodruff, Trent M., Kent, Stephen J., Searles, Debra J. and Whittaker, Andrew K. (2020). Low‐fouling fluoropolymers for bioconjugation and in vivo tracking. Angewandte Chemie, 132 (12), 4759-4765. doi: 10.1002/ange.201914119

Low‐fouling fluoropolymers for bioconjugation and in vivo tracking

2020

Journal Article

Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries

Hussain, Tanveer, Searles, Debra J. and Hankel, Marlies (2020). Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries. Carbon, 160, 125-132. doi: 10.1016/j.carbon.2019.12.063

Insights into the trapping mechanism of light metals on C2N-h2D: Utilisation as an anode material for metal ion batteries

2020

Journal Article

Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction

Xia, Wei, Hunter, Michelle A., Wang, Jiayu, Zhu, Guoxun, Warren, Sarah J., Zhao, Yingji, Bando, Yoshio, Searles, Debra J., Yamauchi, Yusuke and Tang, Jing (2020). Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction. Chemical Science, 11 (35), 9584-9592. doi: 10.1039/d0sc02518f

Highly ordered macroporous dual-element-doped carbon from metal–organic frameworks for catalyzing oxygen reduction

2020

Other Outputs

Colour Diffusion implementation in CP2K

Reid, James, Kahl, Emily, Baktash, Ardeshir and Bernhardt, Debra (2020). Colour Diffusion implementation in CP2K. The University of Queensland. (Dataset) doi: 10.14264/fa2163e

Colour Diffusion implementation in CP2K

2019

Journal Article

Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material

Hussain, Tanveer, Farokh Niaei, Amir H., Searles, Debra J. and Hankel, Marlies (2019). Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material. The Journal of Physical Chemistry Part C, 123 (45) acs.jpcc.9b06151, 27295-27304. doi: 10.1021/acs.jpcc.9b06151

Three-dimensional silicon carbide from siligraphene as a high capacity lithium ion battery anode material

2019

Journal Article

Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction

Hunter, Michelle A., Fischer, Julia M. T. A., Yuan, Qinghong, Hankel, Marlies and Searles, Debra J. (2019). Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction. ACS Catalysis, 9 (9), 7660-7667. doi: 10.1021/acscatal.9b02178

Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction

2019

Journal Article

Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons

Farokh Niaei, Amir H., Roman, Tanglaw, Hussain, Tanveer and Searles, Debra J. (2019). Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons. The Journal of Physical Chemistry C, 123 (24) acs.jpcc.9b02003, 14895-14908. doi: 10.1021/acs.jpcc.9b02003

Computational study on the adsorption of sodium and calcium on edge-functionalized graphene nanoribbons

2019

Journal Article

Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries

Hu, Yuxiang, Debnath, Shaikat, Hu, Han, Luo, Bin, Zhu, Xiaobo, Wang, Songcan, Hankel, Marlies, Searles, Debra J. and Wang, Lianzhou (2019). Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries. Journal of Materials Chemistry A, 7 (25), 15123-15130. doi: 10.1039/c9ta04085d

Unlocking the potential of commercial carbon nanofibers as free-standing positive electrodes for flexible aluminum ion batteries

2019

Journal Article

Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction

Hunter, Michelle A., Fischer, Julia M. T. A., Hankel, Marlies, Yuan, Qinghong and Searles, Debra J. (2019). Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction. Journal of Chemical Information and Modeling, 59 (5) acs.jcim.9b00179, 2242-2247. doi: 10.1021/acs.jcim.9b00179

Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction

2019

Conference Publication

Polymer viscosities from molecular simulation: Application to polymers for 3D printing

Roman, Tanglaw, Rogers, Jarrod, Lee, Nyeunwoo, Kim, Jaehee, Reid, James, Khan, Ishrat, Sapateh, Genefine, Berry, Rajiv and Bernhardt, Debra (2019). Polymer viscosities from molecular simulation: Application to polymers for 3D printing. National Meeting of the American-Chemical-Society (ACS), Orlando Fl, Mar 31-Apr 04, 2019. WASHINGTON: AMER CHEMICAL SOC.

Polymer viscosities from molecular simulation: Application to polymers for 3D printing

2019

Journal Article

The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime

Asadi, Fariba, Ejtemaei, Majid, Birkett, Greg, Searles, Debra J. and Nguyen, Anh V. (2019). The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime. Fuel, 240, 309-316. doi: 10.1016/j.fuel.2018.11.146

The link between the kinetics of gas hydrate formation and surface ion distribution in the low salt concentration regime

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
  • 2020 - 2025
    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

    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

    Insight into Nonequilibrium Behaviour from Molecular Simulations

    Principal 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

    Chemical Reactions in Confined Systems

    Associate Advisor

    Other advisors: Professor Matt Trau, Dr Fiach Antaw

  • Doctor Philosophy

    nvestigation of pH-dependent bacterial transporters

    Associate Advisor

    Other advisors: Professor Megan O'Mara, Professor Alan Mark

  • Doctor Philosophy

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

    Associate Advisor

    Other advisors: Professor Megan O'Mara

Completed supervision

Enquiries

Contact Professor Debra Bernhardt directly for media enquiries about:

  • Computational science
  • Molecular science
  • Theoretical science
  • Thermodynamics

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