The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors

TL;DR

This paper introduces a novel modeling framework for supercritical oxidation in jet-stirred reactors that incorporates ab initio multi-body potentials and high-order Virial equations, improving accuracy over ideal gas assumptions.

Contribution

The study develops and validates a new framework that integrates real-fluid effects into JSR modeling using advanced equations of state and molecular potentials, surpassing previous ideal gas-based models.

Findings

Real-fluid effects significantly enhance fuel oxidation reactivity.

The framework accurately predicts experimental data at high pressures.

Real-fluid behaviors are crucial at low temperatures and for heavy fuels.

Abstract

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 misinterpretation of modeling results. Therefore, this study newly developed a framework to model supercritical oxidation in JSRs by incorporating ab initio multi-body molecular potentials and high-order mixture Virial equation of state (EoS) into real-fluid conservation laws, with the related numerical strategies highlighted. With comparisons with the simulation results based on ideal EoS and the experimental data from high-pressure JSR experiments, the framework is proved to be a step forward compared to the existing JSR modeling frameworks. To reveal the real-fluid effects on the oxidation characteristics in jet-stirred reactors, simulations are further conducted at a wide range of conditions (i.e., temperatures from 500 to 1100 K and pressures from 100 to 1000 bar), the real-fluid effect is found to significantly promote fuel oxidation reactivity, especially at low temperatures, high pressures, and for mixtures with heavy fuels. The significant influences of real-fluid behaviors on JSR oxidation characteristics emphasize the need to adequately incorporate these effects for future modeling studies in JSR at high pressures, which has now been enabled through the framework proposed in this study.