Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range | |
Hong QZ(洪启臻)1,2; Sun QH(孙泉华)1,2; Bartolomei M3; Pirani F4; Coletti C5 | |
发表期刊 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2020-05-07 | |
卷号 | 22期号:17页码:9375-9387 |
ISSN | 1463-9076 |
摘要 | A modification in the potential energy surface (PES) for N2–N2 interactions, reported in the literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been presented to improve its description of, particularly, the short range behavior for specific configurations, with the aim of producing a large database of vibration to vibration (V–V) and vibration to translation/rotation (V–T/R) energy transfer rate coefficients, with an increased accuracy extended to large temperature ranges relevant to the modeling of hypersonic gas flows. The modifications were introduced in a physically meaningful fashion and they are shown to improve the performance of the PES in a wide temperature range, not only for calculating rate coefficients, but also for determining a variety of physical properties. This new PES was then used to calculate V–V and V–T/R rate coefficients for inelastic N2–N2 collisions through a mixed quantum-classical method, based on the quantum treatment of molecular vibrations, for vibrationally excited states up to v = 40. Such a large V–T/R coefficient database is quite unprecedented, and the comparison of the efficiency of the related processes with the corresponding V–V coefficients shows that vibrational relaxation plays a very relevant role in high temperature regimes. |
DOI | 10.1039/D0CP00364F |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000532479300021 |
论文分区 | 二类/Q1 |
力学所作者排名 | 1 |
RpAuthor | Coletti C |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/81674 |
专题 | 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.School of Engineering Science, University of Chinese Academy of Sciences, Beijing 100049, China 3.Instituto de Física Fundamental – CSIC, C/Serrano 123, Madrid, Spain 4.Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, via Elce di Sotto, 8 – 06183 Perugia, Italy 5.Dipartimento di Farmacia, Universitá G. d'Annunzio Chieti-Pescara, via dei Vestini, I-66100 Chieti, Italy |
推荐引用方式 GB/T 7714 | Hong QZ,Sun QH,Bartolomei M,et al. Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22,17,:9375-9387. |
APA | Hong QZ,Sun QH,Bartolomei M,Pirani F,&Coletti C.(2020).Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22(17),9375-9387. |
MLA | Hong QZ,et al."Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22.17(2020):9375-9387. |
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