New Framework Enhances Modeling of Supercritical Oxidation in Jet-Stirred Reactors

Recent advancements in modeling supercritical oxidation processes in jet-stirred reactors (JSRs) have been reported by a team of researchers led by Mingrui Wang. The study introduces a new framework that integrates high-order mixture Virial equations of state (EoS) and ab initio multi-body molecular potentials into the modeling of these complex chemical processes. Traditionally, supercritical oxidation in JSRs has relied on ideal gas assumptions, which can result in significant inaccuracies in modeling outcomes.

The new framework aims to address these inaccuracies by incorporating real-fluid conservation laws, which are essential for accurately simulating conditions in JSRs. The researchers conducted simulations across a range of temperatures (500 to 1100 K) and pressures (100 to 1000 bar). Their findings indicate that real-fluid effects notably enhance fuel oxidation reactivity, particularly under conditions of low temperature and high pressure, as well as with heavier fuel mixtures.

The implications of this research are significant for future modeling studies in JSRs, especially those operating at high pressures. The authors emphasize that the incorporation of real-fluid behaviors is crucial for understanding oxidation characteristics in these reactors. This advancement could lead to improved efficiency and effectiveness in chemical processes that rely on supercritical oxidation.

The full study, titled "The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors," is available on arXiv and can be accessed through the following link: arXiv:2409.01099. The authors of the paper include Mingrui Wang, Ruoyue Tang, Xinrui Ren, Hongqing Wu, Ting Zhang, and Song Cheng.