2020-06-Offer for a Thesis Allowance - Subject: Atomistic modelling of reactivity at the elctrode-electrolyte interface in polymer based solid-state Li-ionbatteries

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Offer for a Thesis AllowanceSubject: Atomistic modelling of reactivity at the elctrode-electrolyte interface in polymer based solid-state Li-ionbatteries

Scientific context

The position is part of the “RAISE 2024”  project (towaRd All solId State battery in 2024), a five years project funded by the E2S (Energy Environment Solutions) Initiative. The RAISE 2024 project aims to develop polymer based solid-state batteries up to a Technology Readiness Level 6 in close partnership with three academic laboratories, IPREM (Institute of Analytical Sciences and Physical Chemistry for the Environment and Materials), IPRA-DMEX (Multidisciplinary Institute for Applied Research) and PDP (research center Pau Public Law) as well as two major international companies, Arkema and SAFT.

The main objective of the project is to develop advanced battery systems based on solid electrolytes, which represents a new field in the rechargeable battery domain. Electric vehicles and renewable energy storage are the applications targeted, with safety, high energy density, no self-discharge, a long stability/cycle life, easily scalable, low cost as main requirements.

Keywords: all-solid-state battery, computational chemistry, MD, AIMD, Global Optimization, QM and MM computations


Missions and activities


The main objectives of the PhD are :

  • to conduct Ab Initio Molecular Dynamics (AIMD) and Global Optimizations (GO) on small periodic systèms made of oligomers adsorbed on surface-interface.
  • to find and assess reaction products, find reaction profile from Density Functional Method (DFT)
  • to conduct on more realistic systems (up to hundred of thousand atoms) some Molecular Dynamics(MD) based on empirical force fields

Work plan

  • bibliographical research
  • target the objectives
  • weekly meeting with experimentalists and industrials
  • communications and publications
  • thesis manuscript writing


Literature References

  1. M. Ebadi, C. Marchiori, J. Mindemark, D. Brandell, C.M. Araujo, “Assessing structure and stability of polymer/lithium-metal interfaces from first-principles calculations”, J. Mater. Chem. A,2019, 7, 8394-8404.
  2. Y. Li, K. Leung, Y. Qi, “Computational exploration of the Li-electrode/electrolyte interface in the presence of nanometer thick solide-electrolyte interphase Layer”, Acc. Chem. Res. 2016, 49, 2363-2370.
  3. A. Wang, S. Kadam, H. Li, S. Shi, Y. Qi, “Review on modeling of the anode solid electrolyte interphase (SEI) for Lithium-ion batteries”, npj Comput. Mater , 2018, 15


Working conditions

Hosting laboratory: The Institute of Analytical Sciences and Physico-Chemistry for Environment and Materials (IPREM) is a Joint Research Unit CNRS / UPPA (UMR 5254).

Laboratory expertise: IPREM members are interested in the development of fundamental knowledge in physico-chemistry, analytical chemistry and microbiology, in relation to applications concerning the structure of living beings, the management of the environment and the functional properties of different classes of materials. Their skills are based on analytical strategies, modeling, physico-chemical approaches, fine studies of structures and reactivity, development, characterization and implementation at different scales, with applications in many industrial sectors both at national and international levels.

Concerning molecular modelling:

  • Quantum Chemistry, molecular dynamics and scientific computing
  • Chemical reactivity in gas phase, surface/interface

Localisation: Université de Pau et des Pays de l’Adour ; Technopole Helioparc, 2 av. Président P. Angot, 64000, Pau, France

PhD supervisor: Philippe CARBONNIERE
PhD co-supervisor: Patrice BORDAT
In collaboration with: Michel RERAT (theory), IPREM, ARKEMA, SAFT

Starting date: October 2020

Length: 3 years

Employer: UPPA, doctoral school ED 211 Doctoral School of Exact Sciences and their Applications

Gross monthly salary: 1878 €, including 32h of teaching activities, each year (UPPA doctoral contract, according to E2S UPPA project)


Required skills and competences - Who can apply ?

The candidate has the following skills and expertise:

  • An excellent academic background in Universities and/or Engineering schools, level master degree, in computational/theoretical chemistry or related fields.
  • Good knowledge about using molecular modeling tools and unix operating system.
  • Experience in bash script coding/data parsing.
  • Autonomy, dynamism, creativity, good communication skills.
  • English proficiency is mandatory. A good level in French will be appreciated.
  • The candidate should have a strong predilection for laboratory work. Team working abilities are highly appreciated.
  • Good bibliographic and writing integration skills
  • The candidate must be passionate for identifying solutions to environment related concerns and for multidisciplinary research.
  • A previous experience would be a plus.


Application - Evaluation criteria

Selection process step:

  • Establishment of the selection comittee
  • Evaluation of the applicants files
  • Interview with the selected candidates and ranking

Application files will be evaluated based on the following criteria:

  • Candidate's motivation, scientific maturity and curiosity
  • Candidate's basic knowledge and experimental skills
  • Academic results : grades and ranking in M1 and M2 ; steadiness in the academic background
  • English language proficiency
  • Oral and written communication skills
  • Candidate’s ability to present her/his work and results
  • Professional experience (e.g. Work experience similar to an internship in a laboratory – or likewise, any previously achieved research work, reports, publications ...)

Application file composition and submission deadline

Application must be written in English and sent to the following email addresses:
philippe.carbonniere @ univ-pau.fr (advisor) and romy.guerin @ univ-pau.fr (secretary)
with the title “Doctoral application”, and the following documents attached (altogether, in a single pdf file):

  • CV (max 2 pages) including the publication list when applicable
  • Cover letter detailing the candidate's motivations (max 2 pages)
  • Copy of your Master diploma (or equivalent) and transcripts (marks and ranking)
  • Any letter of recommendation
  • Contact details ( Name and e-mail addresses) of 2 referees (including the Master thesis supervisor)


Submission deadline : August 20th, 2020