Inelastic N-2+H-2 collisions and quantum-classical rate coefficients: large datasets and machine learning predictions
文献类型：期刊论文
| 作者 | Hong QZ(洪启臻) ; Storchi, Loriano; Bartolomei, Massimiliano; Pirani, Fernando; Sun QH(孙泉华); Coletti, Cecilia
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| 刊名 | EUROPEAN PHYSICAL JOURNAL D
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| 出版日期 | 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. |
| 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. |
入库方式： OAI收割
来源：力学研究所
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