Ion mobility in ionic liquids
Lead Research Organisation:
Imperial College London
Department Name: Chemistry
Abstract
Ionic liquids are liquids that are entirely composed of ions. Hence, they are particularly interesting as potential media for electrochemical applications, such as energy storage (batteries) and electrowinning of metals. However, in spite of their great promise, they have yet to deliver practical devises. In order to develop new ionic liquids with better properties, it is necessary to understand how ions move in ionic liquids, particularly in the presence of an electric field. We study this in this project using a combination of fluorescence spectroscopy and molecular dynamics simmulations.
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/R513052/1 | 01/10/2018 | 30/09/2023 | |||
| 2133431 | Studentship | EP/R513052/1 | 01/10/2018 | 30/06/2022 | Frederik Philippi |
| Description | The work funded through this award has improved our understanding of the connection between the structure of ions in ionic liquids and their properties, such as viscosity. This is important to enable the purposeful design of better ionic liquids. Furthermore, we were able to come up with a new approach that is able to distinguish between different contributions to viscosity - this is important for the design of ionic liquids as well, since all contributions must be considered. |
| Exploitation Route | We developed three approached which will be useful to the wider community: - The design elements devised as part of this work can be used to select ionic liquids with particular properties, via the building block approach to design anions. - Targeted modifications can be used to isolate other design elements which to this date have not been characterised, or whose characterisation suffers from confounding variables. - Room temperature molecular mimics are invaluable to enhance the understanding of ionic liquids, in particular the difference to molecular solvents. Our specific measurements can be used to benchmark theoretical models in future work. |
| Sectors | Chemicals,Energy |
| Description | RSC Travel grant |
| Amount | £770 (GBP) |
| Funding ID | T20-3008 |
| Organisation | Royal Society of Chemistry |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | |
| Description | DMTA measurements |
| Organisation | Sapienza University of Rome |
| Country | Italy |
| Sector | Academic/University |
| PI Contribution | - Synthesis of novel ionic liquids, molecular dynamics simulations and force field development |
| Collaborator Contribution | DMTA measurements, insight into viscous flow |
| Impact | publication in preparation |
| Start Year | 2021 |
| Description | Fast Field Cycling measurements |
| Organisation | University of Cambridge |
| Department | Department of Chemical Engineering and Biotechnology |
| Country | United Kingdom |
| Sector | Academic/University |
| PI Contribution | - Synthesis of novel ionic liquids, molecular dynamics simulations and force field development |
| Collaborator Contribution | - FFC measurements to gain insight into translational and rotational dynamics |
| Impact | publication submitted. |
| Start Year | 2019 |
| Description | Molecular Dynamics Simulations |
| Organisation | University of Bonn |
| Country | Germany |
| Sector | Academic/University |
| PI Contribution | Running molecular dynamics simulations, analysis of results |
| Collaborator Contribution | provision of expertise in running software (LAMMPS and TRAVIS) and providing force fields |
| Impact | - new concept of atom-wise scaled charges - knowledge about behaviour of polarisable force fields - development of new charge transfer metrics https://doi.org/10.1039/D1CP04592J |
| Start Year | 2019 |
| Description | Molecular Dynamics Simulations |
| Organisation | École normale supérieure de Lyon (ENS Lyon) |
| Country | France |
| Sector | Academic/University |
| PI Contribution | Running molecular dynamics simulations, analysis of results |
| Collaborator Contribution | provision of expertise in running software (LAMMPS and TRAVIS) and providing force fields |
| Impact | - new concept of atom-wise scaled charges - knowledge about behaviour of polarisable force fields - development of new charge transfer metrics https://doi.org/10.1039/D1CP04592J |
| Start Year | 2019 |
| Description | Molecular Mimics and Ionic Liquids |
| Organisation | Roskilde University |
| Country | Denmark |
| Sector | Academic/University |
| PI Contribution | Synthesis of a novel ionic liquids and its corresponding molecular mimic which are measurable at room temperature |
| Collaborator Contribution | Measurement of high pressure density |
| Impact | https://doi.org/10.1039/D1SC06857A |
| Start Year | 2019 |
| Title | prealpha |
| Description | prealpha is a tool for the analysis of molecular dynamics trajectories using statistical mechanics. |
| Type Of Technology | Software |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | The molecular dynamics data published as part of this project was obtained using this tool; for example diffusion coefficients or distribution functions. |