Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide
文献类型：期刊论文
| 作者 | Fu, Zhijian2,3,4; Zhang, Xianming3; Wang, Rui4; Sun, Huayang5; Lan, Yangshun1; Xia, Jihong2; Li, Zhiguo1; Song, Jing6 |
| 刊名 | INORGANICS
 |
| 出版日期 | 2022-08-01 |
| 卷号 | 10期号:8页码:13 |
| 关键词 | warm dense matter nitric oxide structure ab initio simulations transport properties |
| DOI | 10.3390/inorganics10080120 |
| 英文摘要 | The structure, equation of state and transport properties of warm dense nitric oxide (NO) were investigated in wide density and temperature ranges by ab initio molecular dynamics simulations. Both the Perdew-Burke-Ernzerhof (PBE) and the strongly constrained and appropriately normed functional with revised Vydrov-van Voorhis nonlocal correlation (SCAN-rVV10) functionals were used in the simulations, and the pressures predicted by the SCAN-rVV10 functional were found to be systematically lower than those predicted using PBE and experimental data along the shock Hugoniot curve. Along the Hugoniot curve, as density increased, we found that the system transformed towards a mixture of atomic nitrogen and oxygen liquids with molecular NO that remained present up to the highest densities explored. The electrical conductivity along Hugoniot indicated that nonmetal to metal transition had taken place. We also calculated the electrical and thermal conductivities of nitric oxide in the warm dense matter regime, and used them to compute the Lorentz number. In addition, we also report the electronic density of states. |
| WOS关键词 | CONDUCTION |
| 资助项目 | National Natural Science Foundation of China[11804037] ; National Natural Science Foundation of China[12174357] ; National Natural Science Foundation of China[12147102] ; Foundation and Frontier Research Project of Chongqing[cstc2018jcyjAX0348] ; Scientific and Technological Research Program of the Chongqing Municipal Education Commission[KJZD M201900802] ; Fundamental Research Funds for the Central Universities[2020CDJQY Z003] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000845751400001 |
| 出版者 | MDPI |
| 资助机构 | National Natural Science Foundation of China ; Foundation and Frontier Research Project of Chongqing ; Scientific and Technological Research Program of the Chongqing Municipal Education Commission ; Fundamental Research Funds for the Central Universities |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/54552]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Wang, Rui |
| 作者单位 | 1.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab ShockWave & Detonat Phys Res, Mianyang 621900, Sichuan, Peoples R China 2.Chongqing Univ Arts & Sci, Sch Elect Informat & Elect Engn, Chongqing 402160, Peoples R China 3.Chongqing Technol & Business Univ, Engn Res Ctr Waste Oil Recovery Technol & Equipme, Minist Educ, Chongqing 400067, Peoples R China 4.Chongqing Univ, Dept Phys, Chongqing 401331, Peoples R China 5.Northwest Inst Nucl Technol, Xian 710024, Peoples R China 6.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fu, Zhijian,Zhang, Xianming,Wang, Rui,et al. Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide[J]. INORGANICS,2022,10(8):13. |
| APA | Fu, Zhijian.,Zhang, Xianming.,Wang, Rui.,Sun, Huayang.,Lan, Yangshun.,...&Song, Jing.(2022).Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide.INORGANICS,10(8),13. |
| MLA | Fu, Zhijian,et al."Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide".INORGANICS 10.8(2022):13. |
入库方式： OAI收割
来源：过程工程研究所
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