Computational molecular science of materials and membranes for battery, hydrogen storage and sensing applications and high performance computing

​Dr Marlies Hankel is a computational scientist who's main research interest is in two dimensional (2D) materials for energy applications. These include lithium ion battery anode materials, supercapacitors and hydrogen storage. She is also interested in their application in sensing and capture. In her capacity as a eResearch analyst she also manages the AIBN high performance computer cluster, UQ's and QCIF's share of computer time on the national facilities (NCI) and access to UQ's FlashLite data and memory intensive cluster. She helps research groups from UQ and QCIF members to gain access to computational resources and use them efficiently.

​Dr Marlies Hankel is currently a Research Fellow in the Theory and Computation group and a member of the CTCMS. She obtained her Master degree in Mathematics from the University of Darmstadt (Germany). She then moved to Bristol (UK) and also changed her main subject to obtain her PhD in Chemistry which she achieved in 3 years. She was awarded a University of Bristol Scholarship. After a 2 year postdoc in Manchester (UK) she moved to UQ. At UQ she established an international profile as an expert in methodologies for atom-diatom reactions. In 2008 she obtained an UQ Early Career grant. In 2011 she started her position with QCIF and RCC and her work to promote computational resources to researcher and make computational resources more accessible. Her more recent work on lithium ion battery materials resulted in the award of a UQ Promoting Women Fellowship in 2014. She is now an expert and independent researcher in 2D materials for energy applications.


​Dr Marlies Hankel has a strong collaboration with Prof Lianzhou Wang's group at UQ on lithium ion battery cathode materials. She also collaborates with the group of Dr Jennifer MacLeod and Dr Josh Lipton-Duffin at QUT on 2D polymer membranes and their application as anode and supercapacitor materials.


Dr Marlies Hankel has recieved National Computational Merit Allocation Scheme (NCMAS) grants and QCIF National Computational Infrastructure grants (computational time) continuously since 2006. She was a CI on two UQ Major Equipment and Infrastructure grants (2009 and 2014) and an ARC-LIEF grant in 2007. She is also a CI on an ARC-DP grant with funding commencing in 2017.

Key Publications

M. Hankel, D. J. Searles: Lithium storage on carbon nitride, graphenylene and inorganic graphenylene, Phys. Chem. Chem. Phys. 18, 14205 (2016)

Y. Jiao, A. Du, M. Hankel, S. C. Smith: Modelling carbon membranes for gas and isotope separation, Phys. Chem. Chem. Phys. 15 4832 (2013)

M. Hankel, Y. Jiao, A. Du, S. K. Gray, S. C. Smith: Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation, J. Phys. Chem. C 116, 6672 (2012)

Y. Jiao, A. Du, M. Hankel, Z. Zhu, V. Rudolph, S. C. Smith: Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification, Chem. Commun. 47, 11843 (2011)

M. Hankel, S. C. Smith, R. J. Allan, S. K. Gray, G. G. Balint-Kurti: State-to-state reactive differential cross sections for the H + H2→ H2 + H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE, J. Chem. Phys. 125, 164303 (2006)