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EURAXESS Researchers in motion

Job offer

  • JOB
  • Belgium

Molecular dynamics simulations and theoretical modelling of fluid transport properties of FC

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5 May 2023

Job Information

Organisation/Company
Toyota Motor Europe
Department
Advanced Technologies
Research Field
Chemistry » Combinatorial chemistry
Chemistry » Physical chemistry
Physics » Computational physics
Physics » Chemical physics
Researcher Profile
First Stage Researcher (R1)
Country
Belgium
Application Deadline
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
39
Offer Starting Date
Is the job funded through the EU Research Framework Programme?
HE / MSCA
Marie Curie Grant Agreement Number
101072578
Is the Job related to staff position within a Research Infrastructure?
No

Offer Description

The Doctoral Candidate (DC2) will be hired for two consecutive 18-month periods as part of the “Bridging Models at Different Scales To Design New Generation Fuel Cells for Electrified Mobility (BLESSED)” project which is funded through the Horizon Europe Marie Skłodowska-Curie Actions (MSCA) Doctoral Networks. The DC2 individual project will be realized at: (a) the Fraunhofer Institute for Mechanics of Materials IWM in Freiburg, Germany, supervised by Dr. K. Falk, and (b) the R&D Advanced Technologies Division of Toyota Motor Europe in Zaventem, Belgium, under the supervision of Dr. K. Gkagkas. DC2 will be enrolled as a PhD student at the University of Freiburg, under the supervision of Prof. Dr. M. Moseler. Two one-month secondments are foreseen, one at Freudenberg Technology Innovation, Germany, and one at the University of Crete, Greece.

DC2 will address fluid transport problems important for fuel cell (FC) applications by means of molecular dynamics (MD) simulations and theoretical modelling. A crucial ingredient for macro-scale models of FC are microscopic transport properties quantifying mass flow of multi-phase fluids through porous components of the FC. For instance, in PEMFCs, a precise water management is needed: the membrane must be hydrated at just the right level by avoiding (a) fast diffusion of water produced in the electrochemical process that dries the membrane and irreversibly damages the FC or (b) slow water transport, leading to electrode flooding, thus blocking the reactants from reaching the catalyst.

The objective of DC2 project is to study fluid transport properties within different FC components by (i) setting up coarse-grained atomistic models on different scales and performing MD simulations; (ii) characterising the fluid mass flow with physically motivated expressions for the relevant transport coefficients (e.g. diffusion coefficient, membrane permeability) that can be used for continuum models; (iii) using machine learning tools to identify relevant structure-property relations (during secondments).

Where to apply

E-mail
konstantinos.gkagkas@toyota-europe.com

Requirements

Research Field
Chemistry » Physical chemistry
Education Level
Master Degree or equivalent
Research Field
Chemistry » Computational chemistry
Education Level
Master Degree or equivalent
Research Field
Physics » Computational physics
Education Level
Master Degree or equivalent
Research Field
Physics » Chemical physics
Education Level
Master Degree or equivalent
Skills/Qualifications

Candidates should have a strong background in statistical physics and/or physical chemistry with some experience in topics related to fluid adsorption and transport properties, and/or multiscale modelling approaches. They should possess basic programming skills (mandatory), preferably in python or C++. Experience in atomistic simulation methods, in particular familiarity with molecular dynamics simulation tools (e.g. LAMMPS), and/or in using high-performance computing centers (HPC) is welcome. Background in using machine learning tools would be a plus.

Excellent knowledge of written and spoken English (working language) is required.

Languages
ENGLISH
Level
Excellent

Additional Information

Benefits

The selected candidate will receive a salary in accordance with the MSCA regulations for DCs. The gross salary includes a living allowance (€3400 per month subject to MSCA Country Correction Coefficient, namely 98,3% for Germany and 100% for Belgium), a mobility allowance (€600 per month) and a family allowance (€660 per month), if the researcher has family (‘Family’ means persons linked to the researcher by (i) marriage or (ii) a relationship with equivalent status to a marriage recognized by the legislation of the country where this relationship was formalized or (iii) dependent children who are actually being maintained by the researcher). The guaranteed (EC) funding is for 36 months.

Eligibility criteria

Applicants can be of any nationality and must hold a Master of Science degree (or equivalent) in Physics, Chemistry or a related STEM subject. They need to fully respect the following eligibility criteria: 

(a) Must be doctoral candidates, i.e., not already in possession of a doctoral degree at the date of the recruitment.

(b) Must undertake transnational mobility. Researchers must not have resided or carried out their main activity (work, studies, etc.) in Germany for more than 12 months within the 36 months immediately before their date of recruitment. Compulsory national service, short stays such as holidays, and time spent as part of a procedure for obtaining refugee status under the Geneva Convention are not taken into account.

Selection process

The candidates should send a CV, cover letter, BSc and MSc degrees (certified copies plus translation in English) and two letters of recommendation. Copies of publications could be sent later on, upon request. Personal interviews might be asked.

All applications must be submitted onlineDOCTORAL CANDIDATE WITHIN EU-RESEARCH-TRAINING NETWORK ON »FUEL CELL MODELLING« (IWM-2023-30) (fraunhofer.de) and mailed to konstantinos.gkagkas@toyota-europe.com with subject “BLESSED-DC2-Application”.

The outcome of the evaluation process will be announced by mid of June 2023. The contract is expected to start on 1st of September 2023.

Additional comments

During the first 18 months, DC2 will be working at the Fraunhofer institute for mechanics of materials IWM in Freiburg, Germany in the group Tribosimulation and Multiscale Modelling. The group has a longstanding experience in the microscopic modelling and understanding of fundamental aspects of complex systems relevant for industrial applications.  

During the second 18 months DC2 will be working at the R&D AT Division of TME in Zaventem, Belgium. The research group consists of about 10 experienced researchers, focusing on the development of Artificial Intelligence methods (Machine Learning, Deep Learning) and their application to mobility challenges (i.e., Automated Driving, Carbon Neutral). In addition, DC1 will closely interact with members of the Material Engineering division who are responsible for the development of new functional materials for hydrogen Fuel Cells using numerical and experimental methods. The cross-divisional nature of the project will also involve the Powertrain division which is responsible for the control and integration of FC devices in vehicles and stationary applications. 

Website for additional job details

Work Location(s)

Number of offers available
1
Company/Institute
Fraunhofer IWM
Country
Germany
City
Freiburg
Postal Code
79108
Street
Woehlerstr. 11
Geofield
Number of offers available
1
Company/Institute
Toyota Motor Europe NV/SA
Country
Belgium
City
Zaventem
Postal Code
1930
Street
Hoge Wei 33B

Contact

City
Zaventem
Website
Street
Hoge Wei 33B
Postal Code
1930
E-Mail
konstantinos.gkagkas@toyota-europe.com
kerstin.falk@iwm.fraunhofer.de

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