可变分子直径对振动电子特定态输运系数的影响

IF 2.4 3区 化学 Q4 CHEMISTRY, PHYSICAL
Istomin V.A., Kustova E.V.
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引用次数: 0

摘要

采用广义Chapman-Enskog方法,对非平衡高温流动的输运性质进行了详细的振动电子和简化电子态对态分析。计算输运系数的算法考虑了激发态的不同碰撞直径。利用Slater, Hirschfelder和Tietz-Hua模型计算了原子和分子在不同电子和振动状态下的有效直径;后两种模型对处于基电子态的分子得出了相似的结果。在高于10000 K的温度下,发现增加碰撞直径对特定状态输运系数的显著影响,特别是在内部状态的非平衡分布的情况下。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Influence of variable molecular diameters on vibrational–electronic state-specific transport coefficients

Influence of variable molecular diameters on vibrational–electronic state-specific transport coefficients
Detailed vibrational–electronic and simplified electronic state-to-state approaches for transport properties of non-equilibrium high-temperature flows are developed using the generalized Chapman–Enskog method. The algorithm for the transport coefficients calculation takes into account variable collision diameters of excited species. Effective diameters of atoms and molecules in different electronic and vibrational states are evaluated using the Slater, Hirschfelder and Tietz-Hua models; the latter two models yield similar results for molecules at the ground electronic state. At temperatures above 10000 K, a noticeable effect of increasing collision diameters on the state-specific transport coefficients is found, especially in case of non-equilibrium distributions over internal states.
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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