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MSCA-COFUND-CLEAR-Doc-PhD Position#CD22-41: Theoretical studies of smart materials for innovative road markings for the autonomous vehicle and roadway depollution

13/10/2022

Job Information

Organisation/Company
Université Gustave Eiffel
Department
COSYS-IMSE
Research Field
Chemistry
Researcher Profile
First Stage Researcher (R1)
Country
France
Application Deadline
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
35
Is the job funded through the EU Research Framework Programme?
H2020 / Marie Skłodowska-Curie Actions COFUND
Marie Curie Grant Agreement Number
101034248
Is the Job related to staff position within a Research Infrastructure?
No

Offer Description

As opposed to conventional road vehicles, the autonomous vehicle (AV) interacts with the road infrastructure both physically and digitally. The road equipment, and particularly the road surface marking (RSM), is detected and interpreted by the on-board sensors of the AV to allow for positioning and self-driving. In addition, an important security requirement for the deployment and correct functioning of the AV is the self-diagnosis capacity of the RSM. Thus, smart materials are increasingly integrated into RSMs to improve their visibility and reliability, and to guarantee satisfactory performances under all conditions of conventional use. Moreover, photocatalytic additives can be integrated into the RSM paints for the degradation of organic volatile pollutants and urban air quality enhancement. This thesis aims at developing, using first principles methodologies, novel materials with self-diagnosis, photoluminescent and depolluting capabilities into the RSM. For instance, fluorescence, phosphorescence, piezoelectric, catalytic and photocatalytic properties of smart pigments and additives to be integrated in the RSM paints will be investigated by modelling relying on accurate DFT and TD-DFT calculations at the nanoscale. We will consider inorganic pigments and pigments embedded in organic polymer matrices, where the role of defects in the pigment crystal structures will be investigated. First, electronic structure and benchmark calculations, based on density functional theory, will be carried out for the description of the adsorbates (i.e., polymers) and point defects (impurities, atomic vacancies) on the solid substrate exhibiting or being responsible of the desired properties (e.g. fluorescence/phosphorescence, super-hydrophilicity etc.). Highly accurate theoretical approaches will be employed for the characterization of the polymer/substrate interactions, which may have a large impact on the optical and mechanical properties of the resulting composite material. These may include the most advanced post-Hartree-Fock methods capable of describing the electronic properties of the ground and excited states of small- and medium-sized molecular systems at the highest level of accuracy. In particular, we will use computationally efficient explicitly-correlated methods to model the electronic properties of molecular entities embedded in polymeric chains. The selected theoretical tools will allow us to predict the optical absorption/emission spectra of these systems in a variety of different environments (large cavities, liquid droplets, etc.).The DFT studies will be carried out using adapted functionals, like GGA-PBE, in conjunction with pseudopotentials for the heavy atoms. The study of larger systems (composite systems, pigments interacting with polymer matrices, multi-layered materials, etc.) will be tackled by applying multilevel ONIOM schemes. Such approaches have already been employed by researchers at the COSYS/IMSE laboratory to investigate the mechanical, piezoelectric and catalytic properties of advanced nanostructured materials 1,2,3. These calculations will allow for screening and selecting the best candidates for further experimental synthesis and laboratory tests. Thanks to the these theoretical simulations, the optical tools of communication between the autonomus vehicle and the RSM could be tuned, extended or reduced, to adapt more specifically to the digital roadway design. The depolluting properties of these smart materials can be tested against the degradation of small atmospheric molecular pollutants. Validations on realistic systems are also planned.

[1] Mitrushchenkov, A., Linguerri, R., Chambaud, G., Piezoelectric Properties of AlN, ZnO, and HgxZn1-xO Nanowires by First-Principles Calculations, Journal of Physical Chemistry C 113, 6883 (2009).

[2] Guo, H.M., Li, M., Liu, X., Meng, C.G., Linguerri, R., Han, Y., Chambaud, G., CATALYSIS SCIENCE & TECHNOLOGY 7, 2012 (2017).

[3] Boussouf, K., Boulmene, R., Prakash, M., Komiha, N., Taleb, M., Mogren Al-Mogren, M., Hochlaf, M., Phys. Chem. Chem. Phys. 17, 14417 (2015); Boulmene, R., Boussouf, K., Prakash, M., Komiha, N., Mogren Al-Mogren, M., Hochlaf, M., Chem. Phys. Chem. 17, 994 (2016).

Requirements

Research Field
Chemistry
Education Level
Bachelor Degree or equivalent
Skills/Qualifications
  • At the time of the deadline, applicants must be in possession or finalizing their Master’s degree or equivalent/postgraduate degree.
  • At the time of recruitment, applicants must be in possession of their Master’s degree or equivalent/postgraduate degree which would formally entitle to embark on a doctorate.
Languages
FRENCH
Level
Basic
Languages
ENGLISH
Level
Basic

Additional Information

Benefits
  • High-quality doctoral training rewarded by a PhD degree, delivered by Université Gustave Eiffel
  • Access to cutting-edge infrastructures for research & innovation.
  • Appointment for a period of 36 months based on a salary of 2 700 € (gross salary per month).
  • Job contract under the French labour legislation in force, respecting health and safety, and social security: 35 hours per week contract, 25 days of annual leave per year.
  • International mobility will be mandatory
  • An international environment supported by the adherence to the European Charter & Code.
  • Access to dedicated CLEAR-Doc trainings with a strong interdisciplinary focus, together with a Career development Plan.
Eligibility criteria
  • At the time of the deadline, applicants must be in possession or finalizing their Master’s degree or equivalent/postgraduate degree.
  • At the time of recruitment, applicants must be in possession of their Master’s degree or equivalent/postgraduate degree which would formally entitle to embark on a doctorate.
  • At the time of the deadline, applicants must be in the first four years (full-time equivalent research experience) of their research career (career breaks excluded) and not yet been awarded a doctoral degree. Career breaks refer to periods of time where the candidate was not active in research, regardless of his/her employment status (sick leave, maternity leave etc). Short stays such as holidays and/or compulsory national service are not taken into account.
  • At the time of the deadline, applicants must fulfil the transnational mobility rule: incoming applicants must not have resided or carried out their main activity (work, studies, etc.) in France for more than 12 months in the 3 previous years.
  • One application per call per year is allowed.
  • Applicants must be available full-time to start the programme on schedule (November 1st 2023).
  • Application rules are enforced by the French doctoral system which specifies a standard duration of 3 years for a full-time PhD together with the MSCA standards and the OTM-R European rules as follows.
  • Citizens of any nationality may apply to the programme.
  • There is no age limit.
Selection process

Please refer to the Guide for Applicants available on the CLEAR-Doc website: https://clear-doc.univ-gustave-eiffel.fr/how-to-apply/useful-documents/

Additional comments
  • The First step before applying is contacting the PhD supervisor. You will not be able to apply without an acceptation letter from the PhD supervisor.
  • International mobility planned:

International motilities are planned during this thesis in the framework of the European collaborations of the COSYS/IMSE members involved in this project. For instance, short-term missions (stay of one or two months per year) can be carried out by the PhD student in the Institute of Chemistry, Technology & Metallurgy, University of Belgrade.

During this stay, the PhD student will work with Prof. Sonja Grubisic on the application of advanced simulations techniques of computational chemistry to the description of molecular entities interacting with solid surfaces.

Please contact the PhD supervisor for any additional detail on job offer.

There are no restrictions concerning the age, gender or nationality of the candidates. Applicants with career breaks or variations in the chronological sequence of their career, with mobility experience or with interdisciplinary background or private sector experience are welcome to apply.

Support service is available during every step of the application process by email: clear-doc@univ-eiffel.fr

Website for additional job details

Work Location(s)

Number of offers available
1
Company/Institute
Université Gustave Eiffel
Country
France
City
Marne-La-Vallée
Postal Code
77454
Street
5, Boulevard Descartes
Geofield

Contact

City
Marne-La-Vallée
Website
Street
5, Boulevard Descartes
Postal Code
77454
E-Mail
roberto.linguerri@univ-eiffel.fr