The PMN group (Physics of Materials and Nanostructures) brings together solid state physicists and materials chemists around three thematics:

Nanoobjects Nanopores: This thematics is focuses on the design, caracterisation and manipulation of individual nanoobjects and nanopores, to understand and modify their own properties, or to use it as test systems in new caracterisation methods and manipulations at the nanoscale.

Interactions at bio-interfaces: Our studies are about developing biomaterials for tissue engineering, physicochemical transformations of nanoparticles used in food formulation, the development of functional hybrid materials, or the impact of the presence and internalization of nanoparticles on the (bio)physical and mechanical properties of living cells.

Quantum materials with non-conventional properties and functionalities: The production and study of complex materials with remarkable electronic properties, such as insulator-metal transitions (resistive transitions, Mott Insulators, and RRAM applications), induced by electric field for example.

Expertise and tools

All the 3 thematics use their expertise in different fields at the nanometer scale:

• Optical and vibrational spectroscopy,
• AFM microscopy,
• Atomic scale modelling of physical properties,
• Transport and magnetotransport,
• Physical chemistry in confined environments and at interfaces,
• Exploratory synthesis – nanostructures assembly.

And different investigation tools :

• Raman Diffusion and IR Absorption spectroscop,
• Electric transport measurement techniques,
• Near field microscopy and atomic force microscopy,
• Nanostructure characterisation (Zeta potential, DLS),
• DFT and MD modelling (AIMPRO, SIESTA, LAMMPS, DFTB+.

We often develop new and original tools specific to the problem being studied.

Teaching

Group members are active in teaching in physics and chemistry of materials and nanostructures at:

• Nantes University Science and Technology Faculty (Physics and Chemistry Department), responsible for level 1 Masters courses in Analytical Chemistry, and Physics.
• The ‘Ecole Polytechnique’ Materials Department, Nantes University
• Nantes IUT (Materials Science and Engineering Department)

as well as outside Nantes. Notably we are strongly involved in the 2^nd year Masters course in nanoscience and nanomaterials, ‘M2 C’NANO’ between Rennes and Nantes.

Contracts and Collaborations:

Multiple regional, national and European contracts:

• many academic collaborations (Spain, England, Japan, Australia, …)
• industrial collaborations at regional (Arclyn, Lemer PAX, ...), national (Hutchinson - Total, ST Microelectronics, RTE, Bolloré, Solvionic, ...) and international level (Solvay, Sensotran, ...).

All the 3 thematics use their expertise in different fields at the nanometer scale:

• Optical and vibrational spectroscopy,
• AFM microscopy,
• Atomic scale modelling of physical properties,
• Transport and magnetotransport,
• Physical chemistry in confined environments and at interfaces,
• Exploratory synthesis – nanostructures assembly.

And different investigation tools :

• Raman Diffusion and IR Absorption spectroscop,
• Electric transport measurement techniques,
• Near field microscopy and atomic force microscopy,
• Nanostructure characterisation (Zeta potential, DLS),
• DFT and MD modelling (AIMPRO, SIESTA, LAMMPS, DFTB+.

We often develop new and original tools specific to the problem being studied.

Projet MI6

Modélisation des Interactions aux Interfaces de liquides Ioniques Ionogels

Du 01/01/2025 au 01/07/2028

English Version

Coordinateur du projet : Yann CLAVEAU MC (équipe PMN)

Personnels IMN impliqués : Jean LE BIDEAU (PR UNIV), Chris EWELS (DR CNRS), Samanvitha KUNIGAL (doctorante)

Financement total : 266670,52€

Les liquides ioniques (LI) sont des sels liquides à température ambiante. Ils sont des candidats intéressants pour des applications dans le domaine de l’énergie en tant qu’électrolytes plus sûr car ils possèdent une densité de stockage énergétique plus élevé (batteries, supercondensateurs). Leur principal défaut est leur viscosité relativement élevée due à la formation d’agrégats qui diminuent leur conductivité ionique. Notre groupe a montré que confiner un LI dans un hôte mésoporeux pouvait contrebalancer la formation de ces agrégats et ainsi augmenter la conductivité. Cependant, les mécanismes sous-jacents restent mal compris et les procédés expérimentaux difficiles à optimiser.
Malheureusement ces systèmes sont très complexes à simuler. Jusqu’à présent, la littérature s’est focalisée sur des simulations en dynamique moléculaire (MD) de systèmes de tailles limitées à quelques cations et anions d’intérêts. Arriver à généraliser la recherche de comportement désiré, comme une conductivité accrue n’a pas été atteint. Ceci est en contraste direct avec un champ parallèle (les cristaux liquides) dans lequel la modélisation s’est au contraire concentrée sur les interactions entre des formes de particules idéalisées et simplifiées.
Le but de MI6 est d’ouvrir une “route de design rationnel” pour sélectionner un liquide ionique et son hôte confinant (ionogel), plutôt que d’utiliser l’approche de type essai-erreur actuellement suivie par la communauté.

Cette démarche sera employée avec l’utilisation d’un modèle de structures abstraites étendu depuis la littérature des cristaux liquides. Elle permettra d’optimiser les propriétés clés de LI pour une auto-organisation et un transport rapide des ions. Une base de données de calculs DFT de cations et anions sera spécialement créée afin de sélectionner les éléments répondant au critère recherché. Ces candidats seront ensuite testés en utilisant des modèles MD à l’état de l’art. Ce projet permettra d’améliorer et d’optimiser la conductivité d’ionogels pour des applications dans le stockage de l’énergie.

Projet MI6

Modeling Ionic-liquid Ionogel Interface Intercation In-silco

(Modélisation des Interactions aux Interfaces de liquides Ioniques Ionogels)

January 1st 2025 – July 1st 2028

IMN coordinator of the project : Yann CLAVEAU (PMN Team)

Persons of IMN involved : Jean LE BIDEAU (PR UNIV), Chris EWELS (DR CNRS), Samanvitha KUNIGAL (PhD Student)

Total financing : 266670,52€

Ionic liquids (IL) are salts with an organic cation and inorganic or organic anion that are liquid at room temperature. They are important candidates for a number of energy related applications such as electrolytes, in the frame of safer and higher storage energy density (batteries, supercapacitors). Their major drawback is their high viscosity due to the formation of aggregates, which decreases their ionic conductivity. Our group has shown that confining an IL within a mesoporous host can counterbalance the formation of aggregates and increase the ionic conductivity. However the underlying mechanisms are still not understood, and the process difficult to optimise experimentally.
These systems are very complex to simulate, and to date the literature has focussed on limited size molecular dynamics simulations of a few selected anions and cations, with no attempt to generalise property searches for desired behaviour, such as enhanced conductivity. This is in direct contrast with a parallel field - liquid crystals - where modelling has instead focussed on idealised liquid interaction between simplified abstracted forms.
The goal of MI6 is to open up a ‘rational design route’ to ionic liquid selection as well as host selection for confinement, rather than the trial-and-error approach used by the community currently.

This will be achieved using abstracted structural models extended from the liquid crystal literature, to optimise key dimensional and charge properties of confined ionic liquids for self-organisation and rapid ion transport. This will be coupled to a newly compiled database of DFT calculations of cations and anions, allowing selection of species matching the optimised criteria.  These will then be tested using state-of-the-art MD calculations of confined ionic liquids. The project will allow enhancement and optimisation of the ionic conductivity of ionogels (ionic liquid @ host) for energy storage applications.