Revealing key mechanisms in energy processes, from atoms and molecules to flow fields and devices, to provide a computational basis for designing fuels, materials and energy equipment.
Multiscale modeling combines computational methods across spatial and temporal scales to investigate relationships between microscopic mechanisms and macroscopic performance. Molecular reactions in fuels and processes at material interfaces influence energy conversion, while flow and heat transfer within devices alter local reaction conditions. We use molecular simulations and flow-field calculations to analyze how these processes affect system performance, assessing model reliability through comparison with experiments. This research seeks to reveal internal processes that are difficult to observe directly and to inform material selection, reactor design and energy-equipment optimization.
Research themes
01Molecular reactions and material-interface mechanisms
We use molecular dynamics and reaction-kinetic analysis to investigate fuel pyrolysis, oxidation and the formation of key intermediates, revealing how molecular structure and reaction environments influence conversion pathways. We also examine gas–surface interactions, interfacial oxidation, structural evolution and microscopic transport processes, providing a basis for evaluating fuel reactivity, selecting materials and studying catalytic processes.
02CFD and complex reacting-flow simulation
We investigate interactions among flow, mixing, chemical reactions and species transport, analyzing flame shape and stability as well as temperature and product distributions. For burners, industrial furnaces and reactors, we examine how inlet conditions, swirl structures, wall interactions and device geometry affect reactions. Further exploration of turbulence–chemistry interactions supports combustion-system and device design.
03Heat and mass transfer and multiphysics modeling
We investigate conduction, convection, thermal radiation and phase change, analyzing interactions between reaction heat release or absorption and fluid transport. For thermal-storage units, battery thermal management and catalytic reactors, we address local overheating, temperature nonuniformity, heat losses and dynamic response, revealing how material properties, structural layouts and operating conditions influence overall performance.
04Computational design and performance optimization
Starting from defined design objectives, we compare how material choices, channel layouts, structural dimensions and operating parameters affect performance. Parametric studies, sensitivity analysis and optimization identify dominant factors and assess trade-offs among conversion efficiency, energy consumption, temperature uniformity and operational stability. This approach reduces reliance on trial-and-error design while exploring data-assisted rapid prediction and design screening.
Future directions
For practical industrial processes and power systems, we will develop multiscale, multiphysics simulation methods that connect molecular reactions, material behavior, and device performance, investigating the coupling of chemical reactions, flow, heat transfer, and mass transfer in green-fuel conversion and utilization. By combining experiments and operational data with simulation, we will advance applications in material selection, structural design, and system optimization. We will also explore digital twins that combine physics-based models with data-driven methods to support equipment-state prediction, operational optimization, and intelligent, efficient operation and maintenance.
