Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions

doi:10.1140/epjd/s10053-023-00688-4

CORC > 力学研究所 > 中国科学院力学研究所 > 高温气体动力学国家重点实验室

	Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions
	Hong QZ(洪启臻); Storchi, Loriano ; Bartolomei, Massimiliano ; Pirani, Fernando ; Sun QH(孙泉华); Coletti, Cecilia
刊名	EUROPEAN PHYSICAL JOURNAL D
	2023-07-01
卷号	77 期号:7 页码:128
ISSN号	1434-6060
DOI	10.1140/epjd/s10053-023-00688-4
英文摘要	Rate coefficients for vibrational energy transfer are calculated for collisions between molecular nitrogen and hydrogen in a wide range of temperature and of initial vibrational states (v = 40 for N-2 and w = 10 for H-2). These data are needed for the modelling of discharges in N-2/H-2 plasma or of atmospheric and interstellar medium chemistry in different temperature ranges. The calculations were performed by a mixed quantum-classical method, to recover quantum effects associated with the vibrational motion, on a refined potential energy surface. The obtained rates present striking discrepancies with those evaluated by first-order perturbation theories, like the SSH (Schwartz, Slavsky, Herzfeld) theory, which are often adopted in kinetic modelling. In addition, we present a detailed, though preliminary, analysis on the performance of different Machine Learning models based on the Gaussian Process or Neural Network techniques to produce complete datasets of inelastic scattering rate coefficients. Eventually, by using the selected models, we give the complete dataset (i.e., covering the whole vibrational ladder) of rate coefficients for the N-2(v) + H-2(0) ? N-2(v - ?v) + H-2(0), ?v = 1, 2, 3 processes.
分类号	Q3
WOS研究方向	Optics ; Physics
语种	英语
WOS记录号	WOS:001024382600002
资助机构	Strategic Priority Research Program of Chinese Academy of Sciences [XDA17030100] ; China Postdoctoral Science Foundation [2022M723233] ; Spanish Ministerio de Ciencia e Innovacion [PID2020-114654GB-I00]
其他责任者	Coletti, C (corresponding author), Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy.
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/92599]
专题	力学研究所_高温气体动力学国家重点实验室
作者单位	1.{Hong, Qizhen, Sun, Quanhua} Chinese Acad Sci, Inst Mech, State Key Lab High Temp Gas Dynam, Beijing 100190, Peoples R China 2.{Hong, Qizhen, Sun, Quanhua} Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China 3.{Storchi, Loriano, Coletti, Cecilia} Univ G dAnnunzio, Dipartimento Farm, Via Vestini, I-66100 Chieti, Italy 4.{Bartolomei, Massimiliano} CSIC, Inst Fis Fundamental, C Serrano 123, Madrid, Spain 5.{Pirani, Fernando} Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06123 Perugia, Italy
推荐引用方式 GB/T 7714	Hong QZ,Storchi, Loriano,Bartolomei, Massimiliano,et al. Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions[J]. EUROPEAN PHYSICAL JOURNAL D,2023,77(7):128.
APA	洪启臻,Storchi, Loriano,Bartolomei, Massimiliano,Pirani, Fernando,孙泉华,&Coletti, Cecilia.(2023).Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions.EUROPEAN PHYSICAL JOURNAL D,77(7),128.
MLA	洪启臻,et al."Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions".EUROPEAN PHYSICAL JOURNAL D 77.7(2023):128.