Vargas João, Lopez Bruno, Lino da Silva Mário
Instituto de Plasmas e Fusão Nuclear, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, Lisboa 1049-001, Portugal.
Department of Aerospace Engineering, University of Illinois at Urbana-Champaign, 306 Talbot Laboratory, 104 South Wright Street, Urbana, Illinois 61801, United States.
J Phys Chem A. 2021 Jan 21;125(2):493-512. doi: 10.1021/acs.jpca.0c05677. Epub 2021 Jan 6.
A heavy particle impact vibrational excitation and dissociation model for CO is presented. This state-to-state model is based on the forced harmonic oscillator (FHO) theory, which is more accurate than current state-of-the-art kinetic models of CO based on first-order perturbation theory. The first excited triplet state B of CO, including its vibrational structure, is considered in our model, and a more consistent approach to CO dissociation is also proposed. The model is benchmarked against a few academic zero-dimensional (0D) cases and compared to decomposition time measurements in a shock tube. Our model is shown to have reasonable predictive capabilities, and the CO + O ↔ CO + O reaction is found to have a key influence on the dissociation dynamics of CO shocked flows, warranting further theoretical studies. We conclude this study with a discussion on the theoretical improvements that are still required for a more consistent analysis of the vibrational/dissociation dynamics of CO.
提出了一种用于一氧化碳（CO）的重粒子碰撞振动激发和解离模型。这种态对态模型基于强迫谐振子（FHO）理论，该理论比目前基于一阶微扰理论的最先进的CO动力学模型更为精确。我们的模型考虑了CO的第一激发三重态B，包括其振动结构，并且还提出了一种更一致的CO解离方法。该模型以一些学术性的零维（0D）案例为基准进行测试，并与激波管中的分解时间测量结果进行比较。结果表明我们的模型具有合理的预测能力，并且发现CO + O ↔ CO + O反应对CO激波流的解离动力学有关键影响，值得进一步开展理论研究。我们在本研究结尾讨论了为更一致地分析CO的振动/解离动力学仍需要进行的理论改进。
