8 papers
HiPrFlame-An ab initio based real-fluid modeling approach for high-pressure combustion-I. Rationale, methodology, and application to laminar premixed flames
Ting Zhang, Tianzhou Jiang, Mingrui Wang +4
High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pro…
On the H-atom abstractions from C1-C4 alcohols, aldehydes, and ethers by NO2: ab initio and comprehensive kinetic modeling
Hongqing Wu^, Ruoyue Tang^, Yuxin Dong +6
As crucial additives and intermediate, alcohols, ethers, and aldehydes play a significant role in the combustion process. However, the chemistry of NOXhydrocarbon interactions and…
Investigation of real-fluid effects on NH oxidation and blending characteristics at supercritical conditions via high-order Virial equation of state coupled with ab initio intermolecular potentials
Mingrui Wang, Ruoyue Tang, Xinrui Ren +4
Significant efforts have been committed to understanding the fundamental combustion chemistry of ammonia at high-pressure and low-temperature conditions with or without blending wi…
Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties
Xinrui Ren, Hongqing Wu, Ruoyue Tang +3
Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This s…
The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors
Mingrui Wang, Ruoyue Tang, Xinrui Ren +3
Supercritical oxidation processes in jet-stirred reactors (JSR) have been modeled based on ideal gas assumption. This can lead to significant errors in or complete misinterpretatio…
On the key kinetic interactions between NOx and unsaturated hydrocarbons: H-atom abstraction from C3-C7 alkynes and dienes by NO2
Zhengyan Guo, Hongqing Wu, Ruoyue Tang +6
An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard…
Understanding kinetic interactions between NOx and C2-C5 alkanes and alkenes: The rate rules and influences of H-atom abstractions by NO2
Hongqing Wu, Ruoyue Tang, Xinrui Ren +4
This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom…
Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivity
Mingrui Wang, Ruoyue Tang, Xinrui Ren +2
The properties of supercritical fluids are dictated by intermolecular interactions that involve two or more molecules. Such intermolecular interactions were described via intermole…