Dr Tim Duignan
Dr

Tim Duignan

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Background

I completed my PhD at the Australian National University in 2015 working on modelling and simulation of ion specific effects working with Drew Parsons and Barry Ninham. I then completed postdoctoral research at the Pacific Northwest National Laboratory in Washington State working with Christopher Mundy and Gregory Schenter on quantum mechanical molecular dynamics simulation and modelling of electrolyte solution before coming to the University of Queensland to work on electrochemcial enery storage. I am currently working on my DECRA project on improving the prediction of electrolyte solution properties for improved electrochemical energy storage.

Availability

Dr Tim Duignan is:
Available for supervision

Qualifications

  • Bachelor of Science, Australian National University
  • Doctor of Philosophy, Australian National University

Research interests

  • Prediction of electrolyte solution properties

    I am interested in using both first principles molecular simulation and continuum solvent models in order to predict the fundamental properties of electrolyte solutions such as their free energies or chemical potentials. Understanding and predicting these properties are crucial for understanding and controlling a vast range of important practical applications where electrolyte solutions play a central role. This is because they determine many important properties such as solubilities, chemical equilibria, reaction rates and more. Unfortunately, we still have to rely almost entirely on equations with parameters fitted to experiment to determine these properties for the many practical applications where they play a role. This limits the predictive capability of our theories to cases where there has already been extensive experimental measurements. This is a huge problem as this experimental data is unreliable in many cases and non existent in many others. I am working to demonstrate that it is possible to use the information from first principles molecular simulation to build improved computationally cheap but accurate models of electrolyte solutions that can be rapidly applied to predict their many important properties.

  • Electrolyte solutions and surfactants at interfaces

    I am interested in predicting the properties of electrolyte and surfactants at the interfaces particularly the air-water interface. There are many unusual and important properties of electrolyte solutions at the air water interface such as the negative zeta potential, the Jones-Ray effect and bubble-bubble coalescence inhibtion that can be explained by careful modelling of the distribution of ions and charged surfactants at the air-water interface.

  • Electrochemical energy storage

    I am interested in using modelling to predict and understand and design potential strategies to improve the energy storage capability of various materials such as hard carbon, expanded graphite and activated carbon.

Search Professor Tim Duignan’s works on UQ eSpace

53 works between 2011 and 2024
All (53) Journal Article (48) Book Chapter (1) Conference Publication (4)

41 - 53 of 53 works

2017

Journal Article

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K. and Mundy, Chistopher J. (2017). Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions. The Journal of Chemical Physics, 147 (16) 161716, 161716. doi: 10.1063/1.4994912

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

2017

Journal Article

Real single ion solvation free energies with quantum mechanical simulation

Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K. and Mundy, Christopher J. (2017). Real single ion solvation free energies with quantum mechanical simulation. Chemical Science, 8 (9), 6131-6140. doi: 10.1039/c7sc02138k

Real single ion solvation free energies with quantum mechanical simulation

2017

Journal Article

Cation effects on haemoglobin aggregation: balance of chemisorption against physisorption of ions

Parsons, Drew F., Duignan, Timothy T. and Salis, Andrea (2017). Cation effects on haemoglobin aggregation: balance of chemisorption against physisorption of ions. Interface Focus, 7 (4), 20160137. doi: 10.1098/rsfs.2016.0137

Cation effects on haemoglobin aggregation: balance of chemisorption against physisorption of ions

2017

Journal Article

Mass density fluctuations in quantum and classical descriptions of liquid water

Galib, Mirza, Duignan, Timothy T., Misteli, Yannick, Baer, Marcel D., Schenter, Gregory K., Hutter, Jürg and Mundy, Christopher J. (2017). Mass density fluctuations in quantum and classical descriptions of liquid water. The Journal of Chemical Physics, 146 (24) 244501, 244501. doi: 10.1063/1.4986284

Mass density fluctuations in quantum and classical descriptions of liquid water

2016

Journal Article

Ions interacting in solution: moving from intrinsic to collective properties

Duignan, Timothy T., Baer, Marcel D. and Mundy, Christopher J. (2016). Ions interacting in solution: moving from intrinsic to collective properties. Current Opinion in Colloid & Interface Science, 23, 58-65. doi: 10.1016/j.cocis.2016.05.009

Ions interacting in solution: moving from intrinsic to collective properties

2015

Journal Article

Hydronium and hydroxide at the air-water interface with a continuum solvent model

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2015). Hydronium and hydroxide at the air-water interface with a continuum solvent model. Chemical Physics Letters, 635, 1-12. doi: 10.1016/j.cplett.2015.06.002

Hydronium and hydroxide at the air-water interface with a continuum solvent model

2014

Journal Article

A continuum solvent model of ion-ion interactions in water

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2014). A continuum solvent model of ion-ion interactions in water. Physical Chemistry Chemical Physics, 16 (40), 22014-22027. doi: 10.1039/c4cp02822h

A continuum solvent model of ion-ion interactions in water

2014

Journal Article

Ion Interactions with the Air-Water Interface Using a Continuum Solvent Model

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2014). Ion Interactions with the Air-Water Interface Using a Continuum Solvent Model. Journal of Physical Chemistry B, 118 (29), 8700-8710. doi: 10.1021/jp502887e

Ion Interactions with the Air-Water Interface Using a Continuum Solvent Model

2014

Journal Article

Collins's rule, Hofmeister effects and ionic dispersion interactions

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2014). Collins's rule, Hofmeister effects and ionic dispersion interactions. Chemical Physics Letters, 608, 55-59. doi: 10.1016/j.cplett.2014.05.056

Collins's rule, Hofmeister effects and ionic dispersion interactions

2014

Journal Article

A continuum solvent model of the partial molar volumes and entropies of ionic solvation

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2014). A continuum solvent model of the partial molar volumes and entropies of ionic solvation. Journal of Physical Chemistry B, 118 (11), 3122-3132. doi: 10.1021/jp410956m

A continuum solvent model of the partial molar volumes and entropies of ionic solvation

2013

Journal Article

A continuum solvent model of the multipolar dispersion solvation energy

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2013). A continuum solvent model of the multipolar dispersion solvation energy. Journal of Physical Chemistry B, 117 (32), 9412-9420. doi: 10.1021/jp403595x

A continuum solvent model of the multipolar dispersion solvation energy

2013

Journal Article

A continuum model of solvation energies including electrostatic, dispersion, and cavity contributions

Duignan, Timothy T., Parsons, Drew F. and Ninham, Barry W. (2013). A continuum model of solvation energies including electrostatic, dispersion, and cavity contributions. Journal of Physical Chemistry B, 117 (32), 9421-9429. doi: 10.1021/jp403596c

A continuum model of solvation energies including electrostatic, dispersion, and cavity contributions

2011

Journal Article

Approaches to hydration, old and new: insights through Hofmeister effects

Ninham, Barry W., Duignan, Timothy T. and Parsons, Drew F. (2011). Approaches to hydration, old and new: insights through Hofmeister effects. Current Opinion in Colloid & Interface Science, 16 (6), 612-617. doi: 10.1016/j.cocis.2011.04.006

Approaches to hydration, old and new: insights through Hofmeister effects

Past funding

  • 2020 - 2022
    Prediction of new electrolytes for improved electrical energy storage.
    ARC Discovery Early Career Researcher Award
    Open grant
  • 2019
    Developing improved supercapacitors by understanding the role of hydrocarbon impurities.
    UQ Early Career Researcher
    Open grant

Availability

Dr Tim Duignan is:
Available for supervision

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Available projects

  • Prediction of electrolyte solution properties for improved energy storage

    This project aims to predict the properties of electrolyte solutions in order to develop improved energy storage devices. Electrolyte solutions play a central and fundamental role in a huge range of important systems and applications. They carry the electrical currents that make life possible, they control the chemical properties of the ocean such as its acidity and ability to absorb carbon dioxide. They also carry the electrical current between the positive and negative terminals of a battery. Optimising the electrolyte is, therefore, crucial to improving the stability, charging rate and lifetime of batteries. To do this we need accurate predictive models of the properties of electrolyte solutions. Unfortunately, we still cannot predict even some of the most basic properties of electrolytes solutions.

    In this project, we will use state of the art computational techniques to directly simulate electrolyte solutions and calculate their properties. We will then use these simulations to improve approximate models that can rapidly predict the properties of many different electrolyte solutions. These models will then be used to identify suitable candidate electrolytes for use in real energy storage devices. By joining this project, the successful candidate will have an excellent opportunity to develop skills in programming, computational chemistry and energy storage technology.

Supervision history

Current supervision

  • Doctor Philosophy

    Prediction of new electrolytes for improved electrical energy storage.

    Principal Advisor

    Other advisors: Professor Debra Bernhardt

Completed supervision

Enquiries

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