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Thesis position on molecular dynamics (M/F)

This offer is available in the following languages:
Français - Anglais

Date Limite Candidature : lundi 30 mai 2022

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General information

Reference : UMR7504-CHRLEF-003
Workplace : STRASBOURG
Date of publication : Monday, May 9, 2022
Scientific Responsible name : Mauro BOERO
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 1 October 2022
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly

Description of the thesis topic

Since their discovery more than twenty years ago [1], carbon nanotubes (CNT) have attracted a growing interest because of potential applications in a wide range of next-generation electronic devices. Their acknowledged efficiency in terms of electronic and thermal transport, the relatively low production cost, and their controllable environmental impact [2] at least to some extents are counterbalanced by the intrinsic difficulty in growing a specific nanotube in situ. The physical properties of a CNT can be tuned by adding heteroatoms or clusters at the surface or by substitution of C sites directly on the CNT network. This can lead to new optical, electronic or magnetic properties according to the chemical nature of these heteroatoms [3-6]. Specifically, in the hyper-frequency domain, Sui and coworkers [7] have shown that Co atoms deposited on CNTs allow to modulate the frequency response of composite polymer/CNT systems resulting in a shift of the adsorption peak. Despite the intensive experimental activity of the last ten years, a detailed atomic-level knowledge of the mechanisms regulating the interaction of heteroatoms and clusters with CNTs is still lacking. Nonetheless, this fundamental knowledge is instrumental to design and tune the resulting macroscopic properties, and in particular the dielectric response, of these composite materials. This calls for advanced simulations tools and methods suitable to realize reliable virtual experiments able to reproduce the behavior of CNT/Metal systems at finite temperature which, ultimately, determines the sought macroscopic properties. To date,, such a tool is represented by first principles molecular dynamics (FPMD) and related enhanced methods [8,9], which have already shown their maturity in predicting and quantifying the complex dielectric response of realistic materials [10]. In this context, preliminary studies have been realized at the IPCMS in the context of a M2 Master project, in collaboration with Dassault-Aviation. These FPMD studies have shown how it is possible to extract
permittivity spectra in the case of a (10,10) CNT either pristine or carrying Co nanoclusters at the surface.

The present Ph.D project, scheduled for the academic years October 2022 - September 2025, will exploit FPMD methodologies for applications to CNT and carbon-based systems (mainly graphene) interacting with atoms, clusters and nanoparticles of ferromagnetic metals, such as Co, to tune and modulate the dielectric response in strict synergy with experiments. An accurate survey of the system size required, location and/or mobility of the metallic nano-objects at finite temperature and stability of the substrate will be the prerequisite to enable and extend the study toward the desired properties. The case of two dimensional carbon-based systems such as graphene will be also targeted in view of their promising features as forefront materials for micro-wave adsorption [11]. The scope of this project is to unravel the underlying electronic structure in the temperature range where these systems are expected to be operational and to sort out the resulting complex dielectric function [10], directly obtained by dynamical simulations as a Fourier transform of the dipole autocorrelation function. Quantitative comparisons with experimental results will provide a solid background to test ad benchmark the computational results. Massive parallel resources on high-performance computing (HPC) architectures are available for this study at the local HPC center (https://hpc.pages.unistra.fr/) of the Strasbourg university (Tier-2 level) and on national centers (Tier-1 level) under the GENCI (www.genci.fr) call for grants.

[1] S. Ijima, Nature 354, 56 (1991).
[2] R. Girardello et al. PLoS One. 10, e0144361 (2015)
[3] K.C. Chin, et al., Chem. Phys. Lett. 383, 72 (2004)
[4] P.C.P Watts et al., Chem. Mater. 14, 4505 (2002).
[5] Y.H. Wu et al., Nano Lett..2, 161 (2002)
[6] Z. Dong et al., Mater. Lett. 62,4059 (2008)
[7] J. Sui et al. Mater. Lett. 75, 158 (2012)
[8] R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
[9] M. Boero and A. Oshiyama, Car-Parrinello Molecular Dynamics in Encyclopedia of Nanotechnology, pag. 1-10, Springer, Berlin Heidelberg 2015. ISBN 978-94-007-6178-0
[10] M. Micoulaut, A. Kachmar, M. Bauchy, S. Le Roux, C. Massobrio, M. Boero, Phys. Rev. B 88, 054203 (2013)
[11] C. Wang. et al., Appl. Phys. Lett. 98, 072906 (2011)

Work Context

The Doctoral College of Physics and Chemistry-Physics is co-accredited between Unistra and UHA. It aims to provide research training in the areas of interest of its 8 laboratories. The spectrum of research themes is broad, in connection with the major orientations that make up the strength of the Strasbourg scientific cluster, ranging from subatomic physics to astrophysics, through the physics of condensed matter with its ramifications in the nanosciences ( properties of unique objects), functional materials (optics, magnetism and spintronics) and mesoscopic physics. The doctoral school is highly multidisciplinary as shown by the different priority themes that are redefined each year, combining the contributions of physics and chemistry to the interface with life sciences, for example in biomedical imaging but also in biomaterials and polymeric materials.

IPCMS (“Institute of Physics and Chemistry of Materials of Strasbourg (IPCMS), UMR 7504 CNRS – University of Strasbourg”), is an internationally well-established research and training center in the field of materials and nanoscience. The staff is affiliated to CNRS (INP, INC) and to Unistra (Physics & Engineering, Chemistry, ECPM, Télécom Physique Strasbourg). The laboratory is organized in 3 departments of physics and 2 departments of chemistry with strong interactions:

Department of Magnetism of nanostructured objects (DMONS)
Department of Ultrafast Optics and Nanophotonics (DON)
Department of Surfaces and Interfaces (DSI)
Department of Chemistry of Inorganic Materials (DCMI)
Department of Organic Materials (DMO)

Our research and transfer activity is highly multidisciplinary, at the frontiers of physics and chemistry, focused on five major transverse axes: Quantum Sciences and Materials, Biomaterials, Bio photonics and Health, Advanced Molecular Systems, Nano, and Femtomagnetism, and Advanced Materials and Devices for Energy and the Environment.
The research carried out at the IPCMS is based on strong expertise in experimental science, theory and modeling.

The phD program is in the framework of the Joint Research Laboratory "MOLIERE" between IPCMS, IJL and Dassault-Aviation. A joint research laboratory is a means of establishing a long-term research partnership between CNRS, its academic partners and a company in a given area based on a jointly defined roadmap. The MOLIERE laboratory aims to create high value-added materials for aviation, marking a break with current materials (new properties and functionalities or improvements of existing properties, material savings, for example), through a multi-scale approach combining theoretical, digital and experimental aspects. The durability of anti-icing materials will also be a focus of research at MOLIERE, as they are of great importance for future commercial aircraft in terms of reducing the energy needed for in-flight de-icing.
The MOLIERE joint laboratory will use the simulation, manufacturing and multi-scale characterization resources of two research laboratories: the Strasbourg Institute of Materials Physics and Chemistry (IPCMS, CNRS/University of Strasbourg) and Jean Lamour Institute (IJL, CNRS/University of Lorraine). IPCMS has recognized skills in nanomaterials and nanoscience with leading activities in electromagnetism. IJL is reputed for its expertise and outreach in nanomaterials and metamaterials, particularly for acoustics.

Additional Information

To be admitted in the first year, the following conditions must be met:
– Hold a master's degree conferred by a French university. The average grade of the master – calculated from the averages of the 4 semesters – must be at least 12/20. – Have obtained the agreement of a thesis director (DT) authorized to direct research.
– Exceptionally, the ED may admit candidates who have obtained the research master with an average of 2 years (M1 or equivalent + M2) between 11 and 11.99 on prior examination of the file by the ED pedagogical committee which gives an opinion on registration.
– Applicants whose M2 equivalent degree is awarded by a foreign university, must apply for an exemption from the French MASTER. To save time, it is advisable to file the corresponding file as soon as possible.

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