Postdoc Fellowship in Computational Analysis of Battery Electrolyte Materials

DTU Energi
tirsdag 11 jul 17

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Frist 21. august 2017
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The Section for Atomic Scale Modelling and Materials at DTU Energy, Technical University of Denmark (DTU), is looking for outstanding candidates for a 2-year post doc position within the field of computational modelling of electrolytes for new battery technologies. The position is part of the Department’s focus on batteries and the Section’s core activities, which includes several initiatives funded by the European Union through the H2020 program and national projects on computational modelling of battery materials.

Project description
New battery technologies require the development of new electrolytes. In the section, we are currently working on the modelling of electrolytes and its interaction with the battery electrodes. The modelling is based on Density Functional Theory (DFT) combined with embedding methods such as Quantum Mechanics/Molecular Mechanics (QM/MM) or Frozen Density Embedding (FDE). The aim is to get a good understanding of these systems, and eventually to perform computational screenings of new electrolyte materials with improved properties. Below there is a list of some specific examples of the activities that we are carrying out:

- Study of polymeric electrolytes based on ionic liquids, focusing on improving their electrochemical stability window and reducing their viscosity.

- Search for new electrolyte additives that prevent the formation of dendrites at the electrodes.

- Look for new organic redox couples for redox flow batteries in order to increase their redox potential and/or solubility.

- Analysis of charge transfer processes at the interface between electrolytes and electrode.

The candidates should hold a PhD or equivalent degree in physics, chemistry or materials science. The candidates must have a strong background in computational chemistry/materials science and are expected to have performed original scientific research within density functional theory. Moreover, the successful candidate:

  • is innovative and able to work both independently and in cross-disciplinary teams
  • has good communication skills in English, both written and spoken
  • is able to work independently and take responsibility for progress and quality of projects

The assessment of the applicants will be made by: Prof., Head of Section Tejs Vegge and Assoc. Prof. Juan Maria García Lastra.

We offer
We offer an interesting and challenging job in an international environment focusing on education, research, public-sector consultancy and innovation, which contribute to enhancing the economy and improving social welfare. We strive for academic excellence, collegial respect and freedom tempered by responsibility. The Technical University of Denmark (DTU) is a leading technical university in northern Europe and benchmarks with the best universities in the world.

Salary and terms of employment
The appointment will be based on the collective agreement with the Confederation of Professional Associations. The allowance will be agreed with the relevant union.

Workplace and period of employment:
The work place will be DTU Energy, Lyngby Campus.
The appointment will be for 2 years. The employment is expected to start October 1st, 2017 or shortly thereafter.

Application procedure
We must have your online application by 21 August 2017.
Applications must be submitted as one pdf file containing all materials to be given consideration. To apply, please open the link "Apply online," fill in the online application form, and attach all your materials in English in one pdf file. The file must include:
  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • BSc/MSc/PhD diploma
  • List of publications indicating scientific highlights

DTU Energy Conversion is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermo electrics, sustainable synthetic fuels, and batteries. Additional information about the department can be found on

DTU is a technical university providing internationally leading research, education, innovation and scientific advice. Our staff of 5,800 advance science and technology to create innovative solutions that meet the demands of society; and our 10,600 students are being educated to address the technological challenges of the future. DTU is an independent academic university collaborating globally with business, industry, government, and public agencies.