PhD position in simulating ionic liquids, Univ. of Twente, The Netherlands

Position for a PhD in ‘Optimised energy harvest and storage using discrete electrolytes’.

Electrolytes are prevalent in energy harvest and storage devices, including supercapacitors, batteries (both Li/Li+ and next generation/“beyond Li” devices), fuel cells (incl. redox flow batteries), and dye-sensitised solar cells. Ionic liquids (ILs) are superior to other electrolytes due to a unique combination of material properties, including high viscosity, low vapour pressure, inflammability, low chemical reactivity, high ionic concentration, and low dielectric constant. Whilst ILs maximise energy density, this comes at the expense of a dramatic reduction in power density, making IL devices currently niche rather than mainstream. This peculiar dynamical slowdown cannot be understood with present theories, and molecular complexity and specific ion/ion and ion/substrate interactions put optimisation of devices beyond reach.

This PhD position forms part of wider programme involving 3 sub-projects across two Universities in the Netherlands (Twente and Utrecht) and one in India (Jawaharlal Nehru Centre for Advanced Scientific Research). In this programme we aim to understand this peculiar behaviour, to optimise power density for all IL technologies. We will address these issues through a combination of dynamic density functional theory and both atomistic and coarse-grained molecular​ ​dynamics​ ​simulations​. We will initially work with the same systems as other sub-projects but with the ions and solvent coarse-grained. Later we will undertake fully atomistic simulations on larger systems to investigate “real” electrolyte concentrations, as well as long-range correlations​ ​in​ ​complex​ ​nanopores​ ​networks. The fully atomistic simulations will make use of so-called Cloud computing.

We are looking for a candidate with a background in either Physics, Applied Mathematics, or Mechanical Engineering. Ideally, we would like a candidate with prior knowledge of both Molecular Dynamics simulations and programming (C++ preferable).  The candidate must be interesting in the physics of storage devices, programming (as in developing codes) and cloud computing. This position will involve both the use of existing open-source codes and potentially the development of new codes. Finally, due to collaboration with India, this project will include visits to India so the applicant must be willing to travel.

For more information please contact either: Anthony Thornton (  or Wouter den Otter (

The project will be hosted in the Department of Thermal and Fluid Engineering within the faculty of Engineering Technology ( This department has a strong history of combining people from different scientific disciplines.  Hence, applications are encouraged from candidates with either physics, applicated mathematics or engineering background.

The position is four years long for more information about PhD at the University of Twente, please click here. Closing date: March 20th 2018


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