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)

1 - 20 of 220 works

2024

Journal Article

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions

Zhang, Junji, Searles, Debra J. and Duignan, Timothy (2024). A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions. Journal of Chemical Theory and Computation, 20 (15), 6957-6970. doi: 10.1021/acs.jctc.4c00363

A Method for Efficiently Predicting the Radial Distribution Function and Osmotic Coefficients of Aqueous Electrolyte Solutions

2024

Journal Article

Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation

Loi, Quang K. and Searles, Debra J. (2024). Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation. Langmuir, 40 (35), 18430-18438. doi: 10.1021/acs.langmuir.4c01212

Reaction dynamics of CO2 hydrogenation on iron catalysts using ReaxFF molecular dynamics simulation

2024

Journal Article

Mechanism of Electrocatalytic H<sub>2</sub> Evolution, Carbonyl Hydrogenation, and Carbon–Carbon Coupling on Cu

Chen, Hongwen, Iyer, Jayendran, Liu, Yue, Krebs, Simon, Deng, Fuli, Jentys, Andreas, Searles, Debra J., Haider, M. Ali, Khare, Rachit and Lercher, Johannes A. (2024). Mechanism of Electrocatalytic H2 Evolution, Carbonyl Hydrogenation, and Carbon–Carbon Coupling on Cu. Journal of the American Chemical Society, 146 (20), 13949-13961. doi: 10.1021/jacs.4c01911

Mechanism of Electrocatalytic H<sub>2</sub> Evolution, Carbonyl Hydrogenation, and Carbon–Carbon Coupling on Cu

2024

Journal Article

Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes

Alosious, Sobin, Tee, Shern R. and Searles, Debra J. (2024). Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes. The Journal of Physical Chemistry C, 128 (5), 2190-2204. doi: 10.1021/acs.jpcc.3c07299

Interfacial thermal transport and electrical performances of supercapacitors with graphene/carbon nanotube composite electrodes

2024

Journal Article

Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors

Lin, Xiaobo, Tee, Shern R., Kent, Paul R. C., Searles, Debra J. and Cummings, Peter T. (2024). Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors. Journal of Chemical Theory and Computation, 20 (2), 651-664. doi: 10.1021/acs.jctc.3c00940

Development of Heteroatomic Constant Potential Method with Application to MXene-Based Supercapacitors

2024

Journal Article

Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes

Lin, Xiaobo, Tee, Shern R., Searles, Debra J. and Cummings, Peter T. (2024). Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes. Electrochimica Acta, 474 143500, 1-9. doi: 10.1016/j.electacta.2023.143500

Molecular insights on optimizing nanoporous carbon-based supercapacitors with various electrolytes

2024

Journal Article

Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries

Duivenvoorden, Tanika, Sanderson, Stephen and Searles, Debra J. (2024). Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries. Batteries and Supercaps, 7 (1) e202300324, 1-13. doi: 10.1002/batt.202300324

Cathode atomic structures and their electrolyte interfaces in lithium‐sulfur batteries

2023

Journal Article

Local surface dynamics in the adsorbed film of pentane isomers on graphite

Loi, Quang K. and Searles, Debra J. (2023). Local surface dynamics in the adsorbed film of pentane isomers on graphite. Chemical Engineering Science, 282 119359. doi: 10.1016/j.ces.2023.119359

Local surface dynamics in the adsorbed film of pentane isomers on graphite

2023

Journal Article

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

Sanderson, Stephen, Petersen, Charlotte F. and Searles, Debra J. (2023). Machine learning a time-local fluctuation theorem for nonequilibrium steady states. Progress of Theoretical and Experimental Physics, 2023 (8) ptad102. doi: 10.1093/ptep/ptad102

Machine learning a time-local fluctuation theorem for nonequilibrium steady states

2023

Journal Article

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study

Rathnayake, R. M. N. M., Searles, Debra J., Duignan, Timothy T. and Zhao, X. S. (2023). Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study. Physical Chemistry Chemical Physics, 25 (28), 19106-19115. doi: 10.1039/d3cp00903c

Effect of fluoro and hydroxy analogies of diglyme on sodium-ion storage in graphite: a computational study

2023

Journal Article

Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces

Bu, Saiyu, Chen, Yao, Searles, Debra J. and Yuan, Qinghong (2023). Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces. Materials Today Chemistry, 31 101612, 1-8. doi: 10.1016/j.mtchem.2023.101612

Relationship between graphene nucleation density and epitaxial growth orientation on Cu(111) surfaces

2023

Journal Article

Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy

Wang, Qiaoyun, Yu, Ye, Chang, Yixin, Xu, Xin, Wu, Min, Ediriweera, Gayathri R., Peng, Hui, Zhen, Xu, Jiang, Xiqun, Searles, Debra J., Fu, Changkui and Whittaker, Andrew K. (2023). Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy. ACS Nano, 17 (9), 8483-8498. doi: 10.1021/acsnano.3c00694

Fluoropolymer-MOF hybrids with switchable hydrophilicity for 19F MRI-monitored cancer therapy

2023

Journal Article

Constant potential and constrained charge ensembles for simulations of conductive electrodes

Tee, Shern R. and Searles, Debra J. (2023). Constant potential and constrained charge ensembles for simulations of conductive electrodes. Journal of Chemical Theory and Computation, 19 (10), 2758-2768. doi: 10.1021/acs.jctc.3c00153

Constant potential and constrained charge ensembles for simulations of conductive electrodes

2022

Journal Article

Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes

Wang, Xiaoen, Zhang, Cheng, Sawczyk, Michal, Sun, Ju, Yuan, Qinghong, Chen, Fangfang, Mendes, Tiago C., Howlett, Patrick C., Fu, Changkui, Wang, Yiqing, Tan, Xiao, Searles, Debra J., Král, Petr, Hawker, Craig J., Whittaker, Andrew K. and Forsyth, Maria (2022). Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes. Nature Materials, 21 (9), 1057-1065. doi: 10.1038/s41563-022-01296-0

Ultra-stable all-solid-state sodium metal batteries enabled by perfluoropolyether-based electrolytes

2022

Journal Article

Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022). Angewandte Chemie International Edition, 61 (25) e202206432. doi: 10.1002/anie.202206432

Back Cover: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. Int. Ed. 25/2022)

2022

Journal Article

New framework for computing a general local self-diffusion coefficient using statistical mechanics

Hunter, Michelle A., Demir, Baris, Petersen, Charlotte F. and Searles, Debra J. (2022). New framework for computing a general local self-diffusion coefficient using statistical mechanics. Journal of Chemical Theory and Computation, 18 (6), 3357-3363. doi: 10.1021/acs.jctc.2c00207

New framework for computing a general local self-diffusion coefficient using statistical mechanics

2022

Journal Article

Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022). Angewandte Chemie, 134 (25) e202206432. doi: 10.1002/ange.202206432

Rücktitelbild: Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries (Angew. Chem. 25/2022)

2022

Journal Article

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors

Tee, Shern Ren and Searles, Debra J. (2022). Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors. The Journal of Chemical Physics, 156 (18) 184101, 1-12. doi: 10.1063/5.0086986

Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors

2022

Journal Article

Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries. Angewandte Chemie International Edition, 61 (25) e202203646, e202203646. doi: 10.1002/anie.202203646

Heterocyclic conjugated polymer nanoarchitectonics with synergistic redox‐active sites for high‐performance aluminium organic batteries

2022

Journal Article

Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries

Peng, Xiyue, Xie, Yuan, Baktash, Ardeshir, Tang, Jiayong, Lin, Tongen, Huang, Xia, Hu, Yuxiang, Jia, Zhongfan, Searles, Debra J., Yamauchi, Yusuke, Wang, Lianzhou and Luo, Bin (2022). Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic Batteries. Angewandte Chemie, 134 (25). doi: 10.1002/ange.202203646

Heterocyclic Conjugated Polymer Nanoarchitectonics with Synergistic Redox‐Active Sites for High‐Performance Aluminium Organic 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

    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

  • 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

Completed supervision

Enquiries

Contact Professor Debra Bernhardt directly for media enquiries about:

  • Computational science
  • Molecular science
  • Theoretical science
  • Thermodynamics

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