Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface
文献类型:期刊论文
作者 | Hong QZ(洪启臻)5,6![]() ![]() |
刊名 | JOURNAL OF CHEMICAL PHYSICS
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出版日期 | 2021-02 |
卷号 | 154期号:6页码:064304 |
关键词 | hypersonic inelastic rate |
DOI | 10.1063/5.0041244 |
英文摘要 | A new spin-averaged potential energy surface (PES) for non-reactive O2(Σg−3Σg−3) + O2(Σg−3Σg−3) collisions is presented. The potential is formulated analytically according to the nature of the principal interaction components, with the main van der Waals contribution described through the improved Lennard-Jones model. All the parameters involved in the formulation, having a physical meaning, have been modulated in restricted variation ranges, exploiting a combined analysis of experimental and ab initio reference data. The new PES is shown to be able to reproduce a wealth of different physical properties, ranging from the second virial coefficients to transport properties (shear viscosity and thermal conductivity) and rate coefficients for inelastic scattering collisions. Rate coefficients for the vibrational inelastic processes of O2, including both vibration-to-vibration (V–V) and vibration-to-translation/rotation (V–T/R) energy exchanges, were then calculated on this PES using a mixed quantum–classical method. The effective formulation of the potential and its combination with an efficient, yet accurate, nuclear dynamics treatment allowed for the determination of a large database of V–V and V–T/R energy transfer rate coefficients in a wide temperature range. |
分类号 | 二类 |
URL标识 | 查看原文 |
语种 | 英语 |
其他责任者 | Coletti C |
源URL | [http://dspace.imech.ac.cn/handle/311007/85790] ![]() |
专题 | 力学研究所_高温气体动力学国家重点实验室 |
通讯作者 | Coletti C |
作者单位 | 1.Instituto de Física Fundamental – CSIC, C/Serrano 123, Madrid, Spain 2.Dipartimento di Farmacia, Universitá G. d'Annunzio Chieti-Pescara, via dei Vestini, I-66100 Chieti, Italy 3.Centro de Investigaciones Químicas-IICBA, Universidad Autónoma del Estado de Morelos, Cuernavaca 62210, Morelos, Mexico 4.Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, via Elce di Sotto, 8 – 06183 Perugia, Italy 5.School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China 6.State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, 100190 Beijing, China |
推荐引用方式 GB/T 7714 | Hong QZ,Sun QH,Pirani F,et al. Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface[J]. JOURNAL OF CHEMICAL PHYSICS,2021,154(6):064304. |
APA | Hong QZ.,Sun QH.,Pirani F.,Valentín-Rodríguez M.,Hernández-Lamoneda R.,...&Bartolomei M.(2021).Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface.JOURNAL OF CHEMICAL PHYSICS,154(6),064304. |
MLA | Hong QZ,et al."Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface".JOURNAL OF CHEMICAL PHYSICS 154.6(2021):064304. |
入库方式: OAI收割
来源:力学研究所
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