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Evaluating the Properties of PEMFC Membrane Materials via Molecular Dynamics Simulations

4 May 2023

Job Information

Organisation/Company
Freudenberg Technology Innovation SE & Co. KG
Department
Digital Modelling
Research Field
Chemistry » Computational chemistry
Chemistry » Physical chemistry
Physics
Researcher Profile
First Stage Researcher (R1)
Country
Germany
Application Deadline
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
37
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 (DC9) will be hired for two consecutive 18-months 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.

DC9 will be enrolled in the PhD program of the Faculty of Physics, University of Belgrade, Serbia. The DC9 individual project will be realized: (a) at the Freudenberg Technology Innovation SE & Co. KG (FTI), Germany and (b) at the Institute of Technical Sciences, Serbian Academy of Science and Arts (ITS) – supervisor Dr Igor Stanković, Serbia. Two one-month secondments at Imperial College, London and Simune Atomistics, Donostia San Sebastian are foreseen.

The objective of DC9 is to investigate the molecular interactions inside Proton Exchange Membrane Fuel Cell (PEMFC) materials developing and applying automatized all-atom (AA) molecular dynamics (MD) simulations. Elevated operating temperatures which improve the catalyst activity and the right amount of hydration to good proton conductivity affect the efficiency of PEMFCs. While experimentally operating conditions can be determined and aging explored, the open question is how the underlying interplay of molecular processes correlate with the transport properties of membrane material and structural changes due to aging.

DC9 will (i) investigate the molecular interactions inside two PEMFC materials -see below, (ii) use an AA model and DFT-Tight binding calculations, coupled with efficient MD simulations on GPUs, (iii) develop an automatic procedure for initiation of AA MD simulations and subsequent data collection of properties - extract proton diffusivity, water absorptivity, number of hydrogen bonds & structural parameters (proton accessible space, forces acting on polymer chains), (iv) investigate hydration and conductivity of membranes at high temperatures (above 80°C), (v) create a twin system based on ML for structural changes in the membrane since mechanical degradation of membranes is related to water uptake, temperature & charge concentration variations over long periods.

Requirements

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

Candidates should have a strong background in high-performance computing and computational modelling (Linux-based systems, HPC platforms, DFT and molecular dynamics). In order of importance, they should possess good programming skills in C++ (mandatory) and knowledge in Python and Matlab. Some background in the open-source platforms for visualization of scientific data and experience in GPU computing is welcome. They should be able to understand the electrochemical processes in a Fuel Cell.

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

Specific Requirements

All applicants must have a Master Degree or an equivalent degree with minimum of 300 ECTS.

All applications should be mailed to both matthias.baldofski@freudenberg.com and igor.stankovic@ipb.ac.rs with the subject: “BLESSED-DC9-Application". 

Languages
ENGLISH
Level
Excellent

Additional Information

Eligibility criteria

Applicants of any nationality must hold a Master of Science degree (or equivalent) in physics or chemistry, relevant to the aforementioned topics. 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.

(c) Must timely submit all required documents to be enrolled in the PhD program of the Faculty of Physics, University of Belgrade, Serbia.

Selection process

Applications should be received by 30th June 2023, at 23:59 CET, at the latest.

The candidates should send a CV, cover letter, statement of research interest, BSc and MSc degrees, and two letters of recommendation are necessary. Copies of publications could be sent later on, upon request. Personal interviews might be asked.

All applications should be mailed to matthias.baldofski@freudenberg.com and igor.stankovic@ipb.ac.rs with the subject: “BLESSED-DC9-Application”.

The outcome of the evaluation process will be announced by mid July 2023. The contract is expected to start in the period September 2023 / October 2023.

Additional comments

In the first 18 months DC9 will be working at the Digital Modelling Department of Freudenberg Technology Innovation SE & Co. KG (FTI) in Weinheim, Germany. The research group consists of about 15 experienced researchers, focusing on the development of different simulation (CFD, FEM, Atomistics, etc.) and Artificial Intelligence methods (Machine Learning, Deep Learning), and their application to research challenges in a wide range of different research fields (i.e. New Mobility & Energy, Virtual Product Development, Sustainability). FTI possesses a HPC platform, including both CPU and GPU nodes, which will be used to support the research to be performed by DC9. In addition, DC9 will closely interact with colleagues of Freudenberg Fuel Cell e-Power Systems who are developing Fuel Cells using numerical and experimental methods. Freudenberg is a global technology group. Together with its partners, customers and research institutions, the eleven Freudenberg Business Groups develop leading-edge technologies, and excellent products and services for more than 40 markets and thousands of applications. Freudenberg is a family-owned Group of companies active on the global stage. Freudenberg is committed to partnerships with customers, and believes in a long-term orientation, financial solidity and the excellence of about 51,000 associates in around 60 countries around the globe which resulted in sales of over 11.7 bn € in 2022. FTI is the central R&D centre of the Freudenberg Group. With Freudenberg e-power systems as one of the leading suppliers of emission-neutral energy systems for heavy-duty applications, we offer our customers long-standing expertise and unbeatable know-how. That's because we combine the best of both worlds by offering both battery and fuel cell systems with our international team of specialists Freudenberg.

The Institute of Technical Sciences (ITS) of the Serbian Academy of Sciences and Arts is a research centre in the permanent pursuit of scientific excellence through a combination of fundamental science and novel technology. The institute hosts and organizes scientific and research work within the Department of the Technical Sciences of the Serbian Academy of Science and Arts - the highest scientific institution in the Republic of Serbia. The ongoing work is multidisciplinary and even more importantly, ITS focus is on nano-, multiscale and multiphysics phenomena, supported by theoretical science activities that are thematically close to potential applications.

Dr Igor Stanković (co-supervisor and academic promoter of ESR) has supervised 2 PhDs (accomplished). He worked at Toyota Motor Europe in Brussels from 2005 to 2009. Visiting professor at Technical University Federico Santa Maria Chile, MC member of EU Cost Action 21121, and Serbian PI of Horizon Europe ULTIMATE-I project. His research interests are application-driven, including transport and phase dynamics in ionic, dipolar, and complex systems. He has authored 35 journal papers, more than 500 citations, and h-index=12.

Work Location(s)

Number of offers available
1
Company/Institute
Freudenberg Technology Innovation SE & Co. KG
Country
Germany
City
Weinheim
Postal Code
69469
Street
Hoehnerweg 2-4
Geofield
Number of offers available
1
Company/Institute
Institute of Technical Sciences, Serbian Academy of Science and Arts (ITS)
Country
Serbia
City
Belgrade
Postal Code
11080
Street
Pregrevica 118
Geofield

Where to apply

E-mail
matthias.baldofski@freudenberg.com

Contact

City
Weinheim
Website
Street
Hoehnerweg 2-4
Postal Code
69469
E-Mail
matthias.baldofski@freudenberg.com
igor.stankovic@ipb.ac.rs