Welcome to Zixuan Wei (魏子瑄)’s Homepage!
I am a researcher in the field of computational chemistry, specializing in multiscale modeling of interfaces (liquid/solid and solid/solid). I am currently working as a Postdoctoral Research Associate (PDRA) at the University of Liverpool and the University of Manchester, UK.
My research focuses on the development and application of multiscale modeling methods to simulate electrochemical and nano-confined interfaces. My previous work has employed a range of multiscale modeling techniques, including Molecular Dynamics (MD), Quantum Mechanics/Molecular Dynamics (QM/MD), and Quantum Mechanics/Molecular Mechanics combined with Grand Canonical Molecular Dynamics (QM/MM + GCMD) frameworks. In the near future, I will add machine-learning approaches into my toolkit.
I believe that multiscale modeling is the key to bridging different spatial and time scales, thereby enabling a deeper computational understanding of interfacial phenomena. I am dedicated to designing realistic models that can accurately predict interfacial properties and guide research on energy storage devices (such as supercapacitors, organic mixed ionic–electronic conductors, and solid-state batteries) as well as nanofluidic systems.
- Solid (electrode)/solid (polymer electrolyte) interface in Solid-state battery
- Liquid (aqueous electrolyte)/solid (polymer) interfaces in polymeric organic mixed ionic-electronic conductors (OMEICs)
- Liquid (aqueous electrolyte)/solid (graphene electrode) interfaces in supercapacitors
- Water behavior in the 2D material nanochannels
- Machine learning for energy materials discovery