PhD in Chemistry targeting modelling of ion diffusion in solid-state electrolytes

Published: 2021-09-20

Uppsala University is a comprehensive research-intensive university with a strong international standing. Our ultimate goal is to conduct education and research of the highest quality and relevance to make a long-term difference in society. Our most important assets are all the individuals whose curiosity and dedication make Uppsala University one of Sweden’s most exciting workplaces. Uppsala University has over 45,000 students, more than 7,000 employees and a turnover of around SEK 7 billion.

The Department of Chemistry - Ångström conducts research and education in the chemistry field. The department has more than 250 employees and has a turnover of 250 million SEK. At the department's six programs, we conduct very successful research of a high international standard. We have a large number of externally funded research projects, often with international cooperation and we see continued good growth in our subject area. The department has education assignments in engineering programs and master's programs. More information is available on our website: https://kemi.uu.se/angstrom/?languageId=1 .

Project description: The goal of the Ph.D project is to extend the fundamental understanding of the mechanisms governing the ion transport in solid-state materials for use as electrolytes in Li-ion batteries. The Ph.D. work will mainly focus on the development of new, computationally more efficient strategies for multi-scale modelling that enable systematic studies of hypothetical materials on a large scale. This will provide guidelines to identify and optimize the underlying mechanisms that promote ion transport. The scientific outcome will form the basis for the development of future-generations of rechargeable batteries. The work will be carried out within the Computational Materials Chemistry (CMC) group and in close collaboration with experimental activities at the Ångström Advanced Battery Centre (ÅABC), which are both parts of the structural chemistry program at Uppsala University.

The focus of the research done in the CMC group at Uppsala University is e-science for materials chemistry, i.e. molecules + materials + chemistry + computers + software. We develop multi-scale models and methods to bring simulations closer to the complex, large-scale dynamical problems of the real world, in fields such as catalysis, nano-chemistry, and energy storage. The methods used in the group include –combinations of– ab initio and semi-empirical quantum-mechanical methods, advanced (reactive) force fields, MD simulations, and different methods for materials characterization. Our battery research is conducted within the ”Battery Multi Scale Modelling Group”, a consortium together with researchers from ÅABC which is one of Europe’s best equipped Materials Research Laboratories and leading research environment for the development of electrochemical storage materials and advanced battery technology in the Nordic countries.

The main focus of the research is on developing new electrode and electrolyte materials, but also on fundamental chemical properties of batteries where we use advanced methods for materials characterization coupled with modern theoretical calculations. The long-term aim is to expand our knowledge sufficiently to produce materials with optimal battery performance.

Duties: The main duties of doctoral students are to devote themselves to their research studies which includes participating in research projects mentioned above and third cycle courses. The work duties can also include teaching and other departmental duties (no more than 20%).

We are looking for a motivated and ambitious student for theoretical studies of ion diffusion in solid-state electrolyte materials. For this purpose, the PhD student will develop physical models for multi-scale modelling purposes and use a broad spectrum of advanced simulation techniques such as electron structure calculations and molecular dynamics for detailed studies of the transport processes. The research work also involves development and use of data analysis and data handling strategies, such as machine-learning, as well as a close collaboration with experimentalists within ÅABC.

Eligibility Requirements: A person meets the general admission requirements for third-cycle courses and study programmes if he or she:

• has been awarded a second-cycle qualification, or
• has satisfied the requirements for courses comprising at least 240 credits of which at least 60 credits were awarded in the second cycle, or
• has acquired essentially equivalent knowledge in some other way in Sweden or abroad

Required qualifications:

• Degree or equivalent as above in Chemistry, Physics or Materials Science.
• Very good oral and written proficiency in English.
• Experience of using computational tools for materials modelling.

Consideration will also be given to good collaborative skills, drive and independence, and how the applicant’s experience and skills complement and strengthen ongoing research within the department, and how they stand to contribute to its future development.

Additional qualifications: A background within material science is desired, with Physics and/or Chemistry specialization. Experience of electrochemistry and batteries is valuable as is a vast experience of different modelling techniques. Consideration will also be given to good collaborative skills, drive and independence, and how the applicant, through his or her experience and skills, is deemed to have the abilities necessary for successfully completing the third cycle programme.

Terms of employment: The rules about PhD students are found in the Higher Education Ordinance Chapter 5 §§1-7 and the university's rules and guidelines .

Application procedure: The application should include a statement of research interest, CV, certificates of exams, degrees and grades, a copy of Master thesis, published article or relevant materials, if available. Also, contact information of at least two reference persons should be included.

Salary: According to local agreement for PhD students. (Local collective agreement for doctoral students and students).

Starting date: 2021-10-01 or as otherwise agreed.

Type of employment: Temporary position according to the Higher Education Ordinance chapter 5 § 7.

Scope of employment: 100 %

For further information about the position, please contact Amber Mace, [email protected].

Please submit your application by 4 October 2021, UFV-PA 2021/3439.

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Placement: Department of Chemistry - Ångström Laboratory

Type of employment: Full time , Temporary position longer than 6 months

Pay: Fixed salary

Number of positions: 1

Working hours: 100 %

Town: Uppsala

County: Uppsala län

Country: Sweden

Union representative: Seko Universitetsklubben [email protected]
ST/TCO [email protected]
Saco-rådet [email protected]

Number of reference: UFV-PA 2021/3439

Last application date: 2021-10-04

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