Computational chemical design for the creation of novel ionic liquid materials

A computational PhD position is available as part of a 3-year collaborative project 'Unravelling the electronic structure of highly charged hydrogen-bonds'

Project description

Ionic-liquids (ILs) are novel liquids composed primarily of ions, they are green and recyclable alternatives to traditional solvents/electrolytes/engineering fluids.  Research undertaken in the Hunt group is leading the computational investigation of these new materials. Traditional hydrogen-bonds (H-bonds) are well known, for example, in water and DNA. We have shown that new types of H-bond exist because of the dense ionic environment within ionic liquids.

We are seeking a motivated PhD candidate to join our team investigating this emerging area of H-bonds within ionic liquids, and ionic liquid like materials. The project will involve the use of quantum chemical methods to interrogate the new form of H-bond, delivering new knowledge at the atomic/electronic level.  This knowledge will be used to establish novel structure-property relationships, and based on the insight obtained you will design new ILs and explore new extreme forms of H-bonding. This PhD is one of a pair, the collaborating PhD, in the group of Dr. Cameron Weber (University of Auckland), will be synthesising and characterising their physical and chemical properties of the new ionic liquids. You will actively study the same ILs and each PhD will draw knowledge from the complementary approach.

As a computational PhD you will be trained in quantum chemical computational methods and undertake classical simulations of ionic liquids. Experience will be gained in using Unix operating systems, in high performance computing environments, and in Python programming. The project will be undertaken on-site within the group of Professor Hunt at Te Herenga Waka—Victoria University of Wellington. Professor Hunt's group is part of the MacDiarmid Institute for Advanced Materials and Nanotechnology.


The successful applicant will have a genuine passion for scientific research and a solid background in physical chemistry, physics, engineering (chemical/materials) or equivalent. Candidates will have an equivalent grade B+ or greater in a relevant field in an Honours, Masters or similar postgraduate degree that incorporated a significant research project. You will also have a good command of English (both written and spoken). Candidates should satisfy the requirements for admission as a PhD candidate at Victoria University of Wellington.

Funding information

Fully-funded as part of a Marsden Grant providing a non-taxed stipend of NZ$35,000 per annum and PhD tuition fees for 3 years


For more information on how to apply, please send your CV, a copy of your academic record (transcripts with grades) and the names and contact details of two referees: to Put "PhD H-bonding" in the subject line. Applications will close at 5pm NZ time on 27th February 2023.