Jierui Zhang is a PhD candidate in the Lessio group within the School of Chemistry at the University of New South Wales (UNSW) in Sydney, Australia, specialising in computational material modelling for environmental sustainability. She previously graduated from UNSW with a Bachelor of Advanced Science (Honours), receiving first-class Honours. Her research focuses on developing and applying computational methods to investigate properties of nanoporous materials and their potential applications in sustainable technologies. She is particularly interested in metal-organic frameworks (MOFs), which are highly porous crystalline materials that have promising applications in carbon dioxide capturing, hydrogen storage, atmospheric water harvesting, and plastic remediation.

Jierui has applied density functional theory and molecular dynamics simulations to predict structural, thermodynamic, and dynamic properties that can be a challenge to determine experimentally. Combining these with high-performance computing, she develops transferable workflows and computational models that provide insights into the properties of these materials which can guide future synthesis of new, more efficient sustainable materials for addressing environmental issues.

The Digital Green Talent Award offers valuable opportunities to expand expertise in applying and computational tools for sustainable materials research. In addition, the programme facilitates international research networks with institutions and scientists who are pioneers in applying computational tools in sustainable materials for future collaborations.