Dr Tim Duignan
Adjunct Research Fellow
School of Chemical Engineering
Researcher biography
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.
Book Chapter
Rangom, Yverick, Duignan, Timothy T., Fan, Xin and Zhao, X.S. (George) (2023). Cycling Stability of Sodium-Ion Batteries in Analogy to Lithium-Ion Batteries. Handbook of Sodium-Ion Batteries. (pp. 389-466) New York, NY United States: Jenny Stanford Publishing. doi: 10.1201/9781003308744-9
Journal Articles
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
Duignan, Timothy T. (2024). The potential of neural network potentials. ACS Physical Chemistry Au, 4 (3), 232-241. doi: 10.1021/acsphyschemau.4c00004
Sun, Kaige, Tebyetekerwa, Mike, Zeng, Xiangkang, Wang, Zhuyuan, Duignan, Timothy T. and Zhang, Xiwang (2024). Understanding the electrochemical extraction of lithium from ultradilute solutions. Environmental Science & Technology, 58 (8), 3997-4007. doi: 10.1021/acs.est.3c09111
Idros, Mohamed Nazmi, Wu, Yuming, Duignan, Timothy, Li, Mengran, Cartmill, Hayden, Maglaya, Irving, Burdyny, Thomas, Wang, Geoff and Rufford, Thomas E. (2023). Effect of dispersing solvents for an ionomer on the performance of copper catalyst layers for CO2 electrolysis to multicarbon products. ACS Applied Materials and Interfaces, 15 (45), 52461-52472. doi: 10.1021/acsami.3c11096
Baker, Sophie, Pagotto, Joshua, Duignan, Timothy T. and Page, Alister J. (2023). High-throughput aqueous electrolyte structure prediction using IonSolvR and equivariant graph neural network potentials. The Journal of Physical Chemistry Letters, 14 (42), 9508-9515. doi: 10.1021/acs.jpclett.3c01783
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
Elkholy, Ayman E., Duignan, Timothy T., Knibbe, Ruth and Song Zhao, Xiu (2023). Improving the electrochemical performance of α-MoO3 electrode using aluminium trifluoromethanesulfonate water-in-salt electrolyte. Journal of Energy Chemistry, 78, 123-134. doi: 10.1016/j.jechem.2022.11.015
Elkholy, Ayman E., Duignan, Timothy T., Knibbe, Ruth and Zhao, Xiu Song (2022). Electrosynthesis of polypyrrole-reinforced helical α-MoO3 microribbons for high-energy aqueous Al3+-ion pseudocapacitors. Electrochimica Acta, 429 141050, 1-12. doi: 10.1016/j.electacta.2022.141050
Tebyetekerwa, Mike, Duignan, Timothy T., Xu, Zhen and Zhao, Xiu Song (2022). Rechargeable dual‐carbon batteries: a sustainable battery technology. Advanced Energy Materials, 12 (44) 2202450, 1-34. doi: 10.1002/aenm.202202450
Elkholy, Ayman E., Duignan, Timothy T., Hussain, Tanveer, Knibbe, Ruth and Zhao, Xiu Song (2022). Charge storage behaviour of α‐MoO3 in aqueous electrolytes – effect of charge density of electrolyte cations. ChemElectroChem, 9 (3) e202101449. doi: 10.1002/celc.202101449
Nguyen, Cuong V., Peng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2022). Salting-up of surfactants at the surface of saline water as detected by tensiometry and SFG and supported by molecular dynamics simulation. The Journal of Physical Chemistry B, 126 (5) acs.jpcb.1c08114, 1063-1075. doi: 10.1021/acs.jpcb.1c08114
Zhang, Junji, Pagotto, Joshua and Duignan, Timothy T. (2022). Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks. Journal of Materials Chemistry A, 10 (37), 19560-19571. doi: 10.1039/d2ta02610d
Rangom, Yverick, Gaddam, Rohit R., Duignan, Timothy T., Wu, Yilan, Hu, Zhe and Zhao, Xiu Song (2021). Charge storage behavior of carbon nanoparticles toward alkali metal ions at fast-charging rates. ACS Applied Energy Materials, 4 (11) acsaem.1c02863, 13272-13278. doi: 10.1021/acsaem.1c02863
Duignan, Timothy T. (2021). The surface potential explains ion specific bubble coalescence inhibition. Journal of Colloid and Interface Science, 600, 338-343. doi: 10.1016/j.jcis.2021.04.144
Duignan, Timothy T. and Zhao, X. S. (2021). Prediction of the osmotic/activity coefficients of alkali hydroxide electrolytes. Industrial and Engineering Chemistry Research, 60 (41), 14948-14954. doi: 10.1021/acs.iecr.1c02950
Rangom, Yverick, Duignan, Timothy T. and Zhao, X. S. (2021). Lithium-ion transport behavior in thin-film graphite electrodes with SEI layers formed at different current densities. ACS Applied Materials and Interfaces, 13 (36) acsami.1c09559, 42662-42669. doi: 10.1021/acsami.1c09559
Duignan, Timothy T., Kathmann, Shawn M., Schenter, Gregory K. and Mundy, Christopher J. (2021). Toward a first-principles framework for predicting collective properties of electrolytes. Accounts of Chemical Research, 54 (13) acs.accounts.1c00107, 2833-2843. doi: 10.1021/acs.accounts.1c00107
Elkholy, Ayman E., Duignan, Timothy T., Sun, Xiaoming and Zhao, Xiu Song (2021). Stable α-MoO3 electrode with a widened electrochemical potential window for aqueous electrochemical capacitors. ACS Applied Energy Materials, 4 (4) acsaem.0c02990, 3210-3220. doi: 10.1021/acsaem.0c02990
Peng, Mengsu, Duignan, Timothy T., Nguyen, Cuong V. and Nguyen, Anh V. (2021). From surface tension to molecular distribution: modeling surfactant adsorption at the air–water interface. Langmuir, 37 (7) acs.langmuir.0c03162, 2237-2255. doi: 10.1021/acs.langmuir.0c03162
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
Peng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2020). Quantifying the counterion-specific effect on surfactant adsorption using modeling, simulation, and experiments. Langmuir, 36 (43) acs.langmuir.0c02403, 13012-13022. doi: 10.1021/acs.langmuir.0c02403
Duignan, Timothy T., Mundy, Christopher J., Schenter, Gregory K. and Zhao, X. S. (2020). Method for accurately predicting solvation structure. Journal of Chemical Theory and Computation, 16 (8), 5401-5409. doi: 10.1021/acs.jctc.0c00300
Peng, Mengsu, Duignan, Timothy T. and Nguyen, Anh V. (2020). Significant effect of surfactant adsorption layer thickness in equilibrium foam films. The Journal of Physical Chemistry B, 124 (25) acs.jpcb.0c02883, 5301-5310. doi: 10.1021/acs.jpcb.0c02883
Peng, Mengsu, Duignan, Timothy T., Zhao, Xiu Song and Nguyen, Anh V. (2020). Surface potential explained: a surfactant adsorption model incorporating realistic layer thickness. The Journal of Physical Chemistry B, 124 (15) acs.jpcb.0c00278, 3195-3205. doi: 10.1021/acs.jpcb.0c00278
Duignan, Timothy T., Schenter, Gregory K., Fulton, John L., Huthwelker, Thomas, Balasubramanian, Mahalingam, Galib, Mirza, Baer, Marcel D., Wilhelm, Jan, Hutter, Jürg, Del Ben, Mauro, Zhao, X. S. and Mundy, Christopher J. (2020). Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder. Physical Chemistry Chemical Physics, 22 (19), 10641-10652. doi: 10.1039/c9cp06161d
Duignan, Timothy T. and Zhao, X. S. (2020). The Born model can accurately describe electrostatic ion solvation. Physical Chemistry Chemical Physics, 22 (43), 25126-25135. doi: 10.1039/d0cp04148c
Lu, Hao, Zhuang, Linzhou, Gaddam, Rohit Ranganathan, Sun, Xiaoming, Xiao, Changlong, Duignan, Timothy, Zhu, Zhonghua and Zhao, X. S. (2019). Microcrystalline cellulose-derived porous carbons with defective sites for electrochemical applications. Journal of Materials Chemistry A, 7 (39), 22579-22587. doi: 10.1039/c9ta05891e
Rangom, Yverick, Gaddam, Rohit R., Duignan, Timothy T. and Zhao, X. S. (2019). Improvement of hard carbon electrode performance by manipulating SEI formation at high charging rates. ACS Applied Materials and Interfaces, 11 (38) acsami.9b07449, 34796-34804. doi: 10.1021/acsami.9b07449
Sun, Xiaoming, Lu, Hao, Rufford, Thomas E., Gaddam, Rohit Ranganathan, Duignan, Timothy T., Fan, Xin and Zhao, X. S. (2019). A flexible graphene–carbon fiber composite electrode with high surface area-normalized capacitance. Sustainable Energy & Fuels, 3 (7), 1827-1832. doi: 10.1039/c9se00099b
Duignan, Timothy T. and Zhao, Xiu Song (2019). Impurities limit the capacitance of carbon-based supercapacitors. The Journal of Physical Chemistry C, 123 (7), 4085-4093. doi: 10.1021/acs.jpcc.8b12031
Duignan, Timothy T., Peng, Mengsu, Nguyen, Anh V., Zhao, X. S., Baer, Marcel D. and Mundy, Christopher J. (2018). Detecting the undetectable: the role of trace surfactant in the Jones-Ray effect. The Journal of Chemical Physics, 149 (19) 194702, 194702. doi: 10.1063/1.5050421
He, Suhang, Biedermann, Frank, Vankova, Nina, Zhechkov, Lyuben, Heine, Thomas, Hoffman, Roy E., De Simone, Alfonso, Duignan, Timothy T. and Nau, Werner M. (2018). Cavitation energies can outperform dispersion interactions. Nature Chemistry, 10 (12), 1252-1257. doi: 10.1038/s41557-018-0146-0
Duignan, Timothy T., Baer, Marcel D. and Mundy, Christopher J. (2018). Understanding the scale of the single ion free energy: a critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption. Journal of Chemical Physics, 148 (22) 222819, 1-7. doi: 10.1063/1.5020171
Remsing, Richard C., Duignan, Timothy T., Baer, Marcel D., Schenter, Gregory K., Mundy, Christopher J. and Weeks, John D. (2018). Water lone pair delocalization in classical and quantum descriptions of the hydration of model ions. The Journal of Physical Chemistry B, 122 (13), 3519-3527. doi: 10.1021/acs.jpcb.7b10722
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
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
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
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
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
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
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
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
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
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
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
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
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
Conference Papers
Rufford, Thomas E., Idros, Mohammed Nazmi, Wu, Yuming, Sahu, Aloka Kumar, Li, Mengran, Duignan, Tim and Wang, Geoff (2024). Catalyst ink effects in the fabrication of electrodes for CO2 electrolysis. International Conference on Advanced Materials for Energy, Environment and Health 2024, Adelaide, SA, Australia, 24-27 September 2024. Adelaide, SA, Australia: The University of Adelaide.
Idros, Mohamed Nazmi, Duignan, Timothy, Li, Mengran, Rufford, Thomas E., Wang, Geoff and Wu, Yuming (2023). Elucidating the effects of solvent-ionomer interactions on copper catalyst layers for CO2 electrolysis to multicarbon products. 35th Topical Meeting of the International Society of Electrochemistry, Gold Coast, QLD, Australia, 7-10 May 2023.
Duignan, Timothy and Zhao, X. S. (2019). Impurities limit the capacitance of carbon-based supercapacitors. ACS Fall National Meeting and Exposition, San Diego, CA, United States, 25-29 August 2019. Washington, DC, United States: American Chemical Society .
Duignan, Timothy, Baer, Marcel, Mundy, Christopher, Schenter, Gregory and Zhao, X. S. (2019). Using quantum simulation of ion hydration to predict electrolyte solution properties. Fall National Meeting and Exposition of the American-Chemical-Society (ACS), San Diego, CA, United States, 25-29 August 2019. Washington, DC, United States: American Chemical Society.