Theory, Simulation and Models for Electrolyte Systems with Focus on Ionic Liquids

The development of new electrolytes play essential roles in the capacity, life expectancy, and safety of the batteries, e.g. in the energy storage field, which support the development of green energies for a sustainable society.

Ionic liquids are among the best candidates as additives or co-solvents used in batteries. This work is aiming to provide theorectical basis and understanding for developments of such ionic liquids.

Due to unique physicochemical properties such as wide potential window, high thermal stability, negligible vapor pressure (i.e., neither flammable nor volatile), relatively high ionic conductivity and good thermal and electrochemical stability, ionic liquids are considered the best candidates as additives or co-solvents used in batteries.

In recent years, many researchers have been focusing on developing new type of ionic liquids to improve the performances of lithium batteries. Despite the extensive experimental and theoretical studies in the past years, current understanding of the physical and chemical properties of ionic liquids electrolytes is still insufficient.

In order to better understand the molecular mechanism of the ionic liquids electrolytes, theoretical investigations could be of great significance.

Molecular dynamics simulation is a method based on inter-molecular interactions to study the micro-structure, kinetics and thermodynamic properties.

In this project, models for various types of ionic liquids electrolytes will be established by using the molecular dynamics simulation, and the models will be extended to different electrolyte mixtures, including ionic liquids with ethylene carbonate, diethyl carbonate, or dimethyl carbonate, etc. Physicochemical properties of ionic liquid electrolytes will be investigated by simulations as well as thermodynamic calculations.

The suitable ionic liquids for ionic electrolytes will be screened by using the COSMO-RS method. Finally, a computer-aided design approach will be developed to guide the experimental works on designing new ionic liquid electrolytes.

Main supervisor:
Associate Professor, Nicolas von Solms, Chemical and Biochemical Engineering

Co- supervisor:
Assistant Professor, Xiaodong Liang, Chemical and Biochemical Engineering
Professor, Suojiang Zhang, Institute of Process Engineering, CAS, China


Jiahuan Tong
DTU Sustain


Nicolas von Solms
DTU Chemical Engineering
+45 22 45 32 27


Xiaodong Liang
Associate Professor
DTU Chemical Engineering
+45 45 25 28 77