Professor Xi Jiang re-joined the School of Engineering and Materials Science at Queen Mary University of London (QMUL) in 2017. He previously was the Chair in Energy Use and Transport at Lancaster University, following earlier research experience developed at Brunel University, QMUL, Seoul National University and University of Science & Technology of China. He has been working in modelling/simulation for about three decades with a wide-ranged successful experience in numerical studies of fluid flow, heat transfer and combustion and has been working on various research topics. One area of his research was direct numerical simulation (DNS) and large eddy simulation (LES), including DNS of jet flow and combustion and LES of diesel fuel injection and spray combustion. Over the last three decades he has published around 200 peer-reviewed journal papers, including important journals such as Progress in Energy and Combustion Science (3 papers in total) and Applied Energy. In addition, he authored a Taylor & Francis book “Numerical Techniques for Direct and Large-Eddy Simulations” (2009). His research has been supported by EPSRC, EU, Innovate UK and the industry with a number of funded projects. He has been involved in UK high-end computing (HEC) research consortia, and the EU H2020 project “HPC4E”. In recent years, his research is increasingly focussed more on molecular level modelling/simulation. His recent research includes big data analytics and machine learning, which is very relevant to the proposed research. His ongoing work also includes combining machine learning with reactive molecular dynamics.