CLS · RESEARCH AREAS
Connecting molecular reactions, flow and heat transfer to understand energy processes and inform fuel, material and device design.
Fuel decomposition, pollutant formation, flame stability and reactor heat transfer involve scales ranging from atomic motion to device-level flow. We combine molecular simulation, chemical kinetics and computational fluid dynamics (CFD) to analyze connections among reactions, material interfaces, flow and heat transfer. By comparing computation with experiments, we translate microscopic mechanisms into insight for fuel utilization, material selection and energy-system design.
Our work includes reactive molecular dynamics of oxygenated-fuel pyrolysis and oxidation, analysis of metal-surface oxidation in supercritical carbon dioxide, and calculations of pathways, thermodynamics and kinetics for key fuel reactions. At the continuum scale, published studies cover microchannel flame structures, numerical models of counterflow flames and autothermal ammonia decomposition reactors. Together, they span molecular reactions, chemical rates and reacting flows, providing a foundation for linking material properties and reaction parameters with device performance.
We use reactive molecular dynamics to investigate oxygenated-fuel decomposition, oxidation and product formation, examining molecular structure and reaction environment. Metal-surface oxidation studies reveal microscopic changes at gas–material interfaces, providing insight into structural evolution, corrosion and changes in material performance.
Reaction-pathway, thermodynamic and rate-parameter analysis identifies key steps in fuel conversion and pollutant formation. Combined with combustion measurements and kinetic studies, model comparisons across conditions reveal reactions requiring stronger constraints and support mechanism evaluation and future reduction.
We study coupled flow, chemical reaction, species transport and heat transfer, examining how inlet conditions, channel geometry and wall heat exchange affect flames and reactors. Building on microscale combustion and canonical flames, we connect velocity, temperature and species fields to support combustion and reactor design.
Our autothermal ammonia decomposition microchannel-reactor studies compare material and channel-layout effects on reaction and heat transfer. Further work will explore parameter screening, sensitivity analysis and design comparisons, progressively incorporating molecular and kinetic information into clearly defined device-design problems.
Future research will explore information transfer among molecular, kinetic and continuum models for catalytic conversion, clean combustion and thermal management. Building on existing reacting-flow studies, we plan to extend toward turbulent methods such as large-eddy simulation (LES) for more complex conditions. Experimental validation and uncertainty analysis will accompany data-assisted parameter identification, model reduction and design-space exploration, improving the practical value of computation for material screening and device optimization.
Uses reactive molecular dynamics to study acetone pyrolysis and combustion mechanisms and kinetics in different atmospheres.
Investigates iron-surface oxidation in supercritical carbon dioxide through reactive molecular dynamics.
Theoretically examines isomerization and decomposition kinetics of small unsaturated methyl-ester radicals.
Numerically investigates thermochemical structures of methane–oxygen diffusion flame streets in a microchannel.
Analyzes material and channel-architecture effects in autothermal ammonia decomposition microchannel reactors.
