ANR MI6 English

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.