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

220 works between 1987 and 2024
All (220) Journal Article (201) Book Chapter (4) Conference Publication (11) Book (2) Other Outputs (2)

21 - 40 of 220 works

2022

Other Outputs

Source code for USER-CONP2 add-on for LAMMPS

Tee, Shern and Bernhardt, Debra (2022). Source code for USER-CONP2 add-on for LAMMPS. The University of Queensland. (Dataset) doi: 10.48610/6b1122a

Source code for USER-CONP2 add-on for LAMMPS

2022

Journal Article

Equilibrium distribution functions: connection with microscopic dynamics

Petersen, Charlotte F. and Searles, Debra J. (2022). Equilibrium distribution functions: connection with microscopic dynamics. Physical Chemistry Chemical Physics, 24 (11), 6383-6392. doi: 10.1039/d1cp05316g

Equilibrium distribution functions: connection with microscopic dynamics

2021

Journal Article

Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality

Liu, Yanjun, Cao, Yuexin, Zhang, Xiacong, Lin, Yaodong, Li, Wen, Demir, Baris, Searles, Debra J., Whittaker, Andrew K. and Zhang, Afang (2021). Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality. ACS Nano, 15 (12) acsnano.1c07764, 20067-20078. doi: 10.1021/acsnano.1c07764

Thermoresponsive supramolecular assemblies from dendronized amphiphiles to form fluorescent spheres with tunable chirality

2021

Journal Article

High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed

Maji, Subrata, Chaudhary, Rashma, Shrestha, Rekha Goswami, Shrestha, Ram Lal, Demir, Baris, Searles, Debra J., Hill, Jonathan P., Yamauchi, Yusuke, Ariga, Katsuhiko and Shrestha, Lok Kumar (2021). High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed. ACS Applied Energy Materials, 4 (11) acsaem.1c02051, 12257-12266. doi: 10.1021/acsaem.1c02051

High-performance supercapacitor materials based on hierarchically porous carbons derived from Artocarpus heterophyllus seed

2021

Journal Article

Carbon nitrides as cathode materials for aluminium ion batteries

Debnath, Shaikat, Horscheck-Diaz, Marcos, Searles, Debra J. and Hankel, Marlies (2021). Carbon nitrides as cathode materials for aluminium ion batteries. Carbon, 183, 546-559. doi: 10.1016/j.carbon.2021.07.041

Carbon nitrides as cathode materials for aluminium ion batteries

2021

Journal Article

Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte

Baktash, Ardeshir, Demir, Baris, Yuan, Qinghong and Searles, Debra J. (2021). Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte. Energy Storage Materials, 41, 614-622. doi: 10.1016/j.ensm.2021.06.039

Effect of defects and defect distribution on Li-diffusion and elastic properties of anti-perovskite Li3OCl solid electrolyte

2021

Journal Article

Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance

Ran, Lingbing, Baktash, Ardeshir, Li, Ming, Yin, Yu, Demir, Baris, Lin, Tongen, Li, Meng, Rana, Masud, Gentle, Ian, Wang, Lianzhou, Searles, Debra J. and Knibbe, Ruth (2021). Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance. Energy Storage Materials, 40, 282-291. doi: 10.1016/j.ensm.2021.05.017

Sc, Ge Co-doping NASICON boosts solid state sodium ion batteries performance

2021

Journal Article

Bandgap engineering of two-dimensional C3N bilayers

Wei, Wenya, Yang, Siwei, Wang, Gang, Zhang, Teng, Pan, Wei, Cai, Zenghua, Yang, Yucheng, Zheng, Li, He, Peng, Wang, Lei, Baktash, Ardeshir, Zhang, Quanzhen, Liu, Liwei, Wang, Yeliang, Ding, Guqiao, Kang, Zhenhui, Yakobson, Boris I., Searles, Debra J. and Yuan, Qinghong (2021). Bandgap engineering of two-dimensional C3N bilayers. Nature Electronics, 4 (7), 486-494. doi: 10.1038/s41928-021-00602-z

Bandgap engineering of two-dimensional C3N bilayers

2021

Journal Article

Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations

Rathnayake, R. M. N. M., Duignan, Timothy T., Searles, Debra J. and Zhao, X. S. (2021). Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations. Physical Chemistry Chemical Physics, 23 (4), 3063-3070. doi: 10.1039/d0cp06134d

Exploring the effect of interlayer distance of expanded graphite for sodium ion storage using first principles calculations

2021

Journal Article

Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality

Liu, Yanjun, Lin, Yaodong, Cao, Yuexin, Zhi, Aomiao, Chen, Jiabei, Li, Wen, Demir, Baris, Searles, Debra J., Whittaker, Andrew K. and Zhang, Afang (2021). Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality. Chemical Communications, 57 (95), 12780-12783. doi: 10.1039/d1cc05358b

Dendronized polydiacetylenes via photo-polymerization of supramolecular assemblies showing thermally tunable chirality

2020

Journal Article

Sulfur-based redox chemistry for electrochemical energy storage

Huang, Xia, Luo, Bin, Chen, Peng, Searles, Debra J., Wang, Dan and Wang, Lianzhou (2020). Sulfur-based redox chemistry for electrochemical energy storage. Coordination Chemistry Reviews, 422 213445, 213445. doi: 10.1016/j.ccr.2020.213445

Sulfur-based redox chemistry for electrochemical energy storage

2020

Journal Article

Investigation of the ionic liquid graphene electric double layer in supercapacitors using constant potential simulations

Demir, Baris and Searles, Debra J. (2020). Investigation of the ionic liquid graphene electric double layer in supercapacitors using constant potential simulations. Nanomaterials, 10 (11) 2181, 2181-27. doi: 10.3390/nano10112181

Investigation of the ionic liquid graphene electric double layer in supercapacitors using constant potential simulations

2020

Journal Article

Diffusion of lithium ions in lithium-argyrodite solid-state electrolytes

Baktash, Ardeshir, Reid, James C., Roman, Tanglaw and Searles, Debra J. (2020). Diffusion of lithium ions in lithium-argyrodite solid-state electrolytes. npj Computational Materials, 6 (1) 162. doi: 10.1038/s41524-020-00432-1

Diffusion of lithium ions in lithium-argyrodite solid-state electrolytes

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

Current funding

  • 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 - 2024
    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

    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

    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

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

    Associate Advisor

    Other advisors: Professor Megan O'Mara

  • 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

    Prediction of new electrolytes for improved electrical energy storage.

    Associate Advisor

    Other advisors: Dr Tim Duignan

  • Doctor Philosophy

    Molecular basis of membrane-mediated antimicrobial resistance.

    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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