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Reference : UMR7273-GIUMOL-014
Workplace : MARSEILLE 13
Date of publication : Wednesday, May 20, 2020
Scientific Responsible name : Giulia Mollica
Type of Contract : PhD Student contract / Thesis offer
Contract Period : 36 months
Start date of the thesis : 1 July 2020
Proportion of work : Full time
Remuneration : 2 135,00 € gross monthly
Description of the thesis topic
A three-year doctoral contract funded by the European Research Council (ERC) is available at CNRS / Aix-Marseille University for the development of new methods for the characterization of functional materials via Nuclear Magnetic Resonance (NMR) in solid phase coupled with Dynamic Nuclear Polarization (DNP). This doctoral thesis will be carried out in an international environment and will benefit from privileged access to advanced equipment for hyperpolarized nuclear magnetic resonance.
Context: To obtain new functional materials for targeted applications, the real challenge is to establish a clear relationship between the structure and the properties of the material. Although crystalline, many molecular materials exist as powders in their end-use form, preventing their accurate structural analysis. Moreover, these materials are often polymorphic, i.e. they can form distinct crystal structures. Since the different polymorphs of a compound are chemically identical but have different macroscopic properties, polymorphism could be an opportunity to achieve ad hoc tuning of the material properties, hence designing new materials. However, the mechanisms behind crystal formation (i.e. crystallization), which influence polymorphism, are still not understood because of the lack of suitable structural characterization methods.
Description: The research work carried out within the framework of this thesis contract concerns the design of new analytical approaches based on nuclear magnetic resonance (NMR) coupled with nuclear dynamic polarization (DNP) to i) access the atomic structure of molecular materials, and ii) studying the crystallization process of these materials. Between chemistry and physics, the work will combine the design of new NMR experiments with the use of calculation methods. To carry out this ambitious project, the candidate will benefit from a stimulating scientific framework, as well as access to advanced MAS DNP equipment, recently installed in our laboratory. More specifically, the candidate will:
• develop new approaches for the study of polymorphic materials by hyperpolarized NMR (DNP NMR)
• use ab-initio methods to calculate the NMR properties (for example, CASTEP)
• perform analytical (Mathematica, MatLab) or numerical (SIMPSON) simulations to facilitate the interpretation of experimental data
• design new experimental ways to study the crystallization process of such materials
The candidate will join the Institute of Radical Chemistry (ICR UMR7273), a joint research unit between the University of Aix-Marseille and the CNRS. Located in the south of France in Marseille, ICR is internationally recognized as a leader in the field of Nuclear Dynamic Polarization (DNP) NMR both for the development of new analytical methods for the characterization of organic solids via DNP-NMR, and for the ideation of the most efficient polarization agents for DNP existing today. Our laboratory also has access to several data centers as well as numerous instruments for the analysis of materials (X-ray diffraction, mass spectrometry, IR, elementary analysis, etc.) as well as several NMR spectrometers for liquids with magnetic fields between 300 and 600 MHz. The candidate will have access to a new DNP Bruker NMR spectrometer for solid analysis, recently installed in the laboratory, as well as to a second solid state NMR spectrometer equipped with a console and several probes for a speed of rotation up to 60 kHz.
The thesis will be funded by the European Research Council (ERC) via the CNRS for a period of 3 years from July 2020, and will be supervised by Dr G. Mollica. As part of ongoing collaborations, the candidate will be in contact with researchers from other European groups. He / she will integrate the doctoral school in Chemical Sciences ED 250 of the University Aix-Marseille. Net salary: ~ 1,700 € / month. The CNRS is labeled HR Excellence for Research (HRS4R) and promotes transparency in the recruitment process and equal opportunities.
Profile of the candidate: The candidate must have a background in chemistry or physics. Previous experience in NMR spectroscopy and / or calculation methods is an advantage. Knowledge of crystallization procedures will also be an important asset. Applicants must demonstrate motivation, imagination and independence, with an interest in understanding the fundamental aspects of NMR and polymorphism. He / she will have excellent communication skills in English to disseminate the results of their work in international journals and conferences.
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