高阶Virial状态方程与从头算多体势在射流搅拌反应器中超临界氧化建模的首次应用
The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors
AI总结：
本研究首次将从头算多体势与高阶Virial状态方程纳入真实流体守恒定律，开发了射流搅拌反应器超临界氧化建模框架，并验证其相较于理想气体模型能更准确地捕捉高压条件下的燃料氧化特性。
摘要：
射流搅拌反应器（JSR）中的超临界氧化过程一直基于理想气体假设进行建模。这可能导致建模结果出现显著误差或完全误读。因此，本研究新开发了一个框架，通过将从头算多体分子势和高阶混合Virial状态方程（EoS）纳入真实流体守恒定律来对JSR中的超临界氧化进行建模，并重点介绍了相关的数值策略。通过与基于理想EoS的模拟结果以及高压JSR实验数据的比较，证明该框架相较于现有JSR建模框架向前迈进了一步。为揭示真实流体效应对射流搅拌反应器中氧化特性的影响，进一步在广泛条件下（即温度500至1100 K，压力100至1000 bar）进行了模拟，发现真实流体效应显著促进燃料氧化反应活性，尤其是在低温、高压以及含重质燃料的混合物中。真实流体行为对JSR氧化特性的显著影响强调了在未来的高压JSR建模研究中充分纳入这些效应的必要性，而本研究提出的框架现已使这一点成为可能。
英文摘要：
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.
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