Ion mobility in ionic liquids

Lead Research Organisation: Imperial College London
Department Name: Dept of 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.

Publications

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Philippi F (2021) Targeted modifications in ionic liquids - from understanding to design. in Physical chemistry chemical physics : PCCP

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Philippi F (2022) Charge transfer and polarisability in ionic liquids: a case study in Physical Chemistry Chemical Physics

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Philippi F (2020) Conformational design concepts for anions in ionic liquids. in Chemical science

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Philippi F (2022) Pressing matter: why are ionic liquids so viscous? in Chemical Science

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Rauber D (2021) Curled cation structures accelerate the dynamics of ionic liquids. in Physical chemistry chemical physics : PCCP

Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R513052/1 30/09/2018 29/09/2023
2133431 Studentship EP/R513052/1 30/09/2018 30/03/2022 Frederik David 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.