Our modelling team led by Dr. Fangfang Chen has conducted computational research to investigate different types of energy storage materials such as polymer electrolytes, organic ionic plastic crystals and ionic liquids. The team works on two main areas for energy storage applications, including new electrolyte materials for the next generation of high-energy density batteries and energy materials for gas separation and CO₂ reduction.

The team uses the first principle-based and classic force field based simulation methods to elucidate material structures, ion-ion(molecule) interactions and ion/molecule transport mechanisms in electrolyte materials. This modelling work can help to gain an in-depth understanding of different physical and electrochemical properties of electrolyte materials, provide complementary interpretation of experimental results, and give instructive suggestions and strategies for experimental and material design.

We investigate nanoscale electrolyte structures in both bulk phase and at electrolyte/electrode interface. The bulk phase structural information is closely related to electrolyte conductivity and charge carrier transference number. The interfacial nanostructures are related to the later solid state interface (SEI) formation, and have critical effect on the electrochemical properties of batteries (such as battery safety, capacity, and battery life). We also explored the use of organic ionic plastic crystals for CO2 separation and reduction, built up the relationship between OIPC phase transitions, temperatures and gas intake. Our modellers worked collaboratively with experimentalists on material characterization and performance analysis. We combined computational research with a number of experimental studies, including Infrared spectroscopy (IR), RAMAN, nuclear magnetic resonance (NMR), X-ray photoelectron spectroscopy (XPS), Atomic Force Microscopes (AFM) and more.