Energy exchange rate coefficients from vibrational inelastic O2(Σg−3) + O2(Σg−3) collisions on a new spin-averaged potential energy surface
Hong QZ(洪启臻)1,6; Sun QH(孙泉华)1,6; Pirani F3; Valentín-Rodríguez M5; Hernández-Lamoneda R5; Coletti C2; Hernández M4; Bartolomei M4
刊名JOURNAL OF CHEMICAL PHYSICS
2021-02
卷号154期号:6页码:064304
关键词hypersonic inelastic rate
DOI10.1063/5.0041244
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
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语种英语
其他责任者Coletti C
内容类型期刊论文
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.State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, 100190 Beijing, China
2.Dipartimento di Farmacia, Universitá G. d'Annunzio Chieti-Pescara, via dei Vestini, I-66100 Chieti, Italy
3.Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, via Elce di Sotto, 8 – 06183 Perugia, Italy
4.Instituto de Física Fundamental – CSIC, C/Serrano 123, Madrid, Spain
5.Centro de Investigaciones Químicas-IICBA, Universidad Autónoma del Estado de Morelos, Cuernavaca 62210, Morelos, Mexico
6.School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China
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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.
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