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| Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide | |
| Fu, Zhijian1,2,3; Zhang, Xianming2; Wang, Rui3; Sun, Huayang4; Lan, Yangshun5; Xia, Jihong1; Li, Zhiguo5; Song, Jing6 | |
| 2022-08-01 | |
| Source Publication | INORGANICS
 |
| Volume | 10Issue:8Pages:13 |
| Abstract | 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. |
| Keyword | warm dense matter nitric oxide structure ab initio simulations transport properties |
| DOI | 10.3390/inorganics10080120 |
| Language | 英语 |
| WOS Keyword | CONDUCTION |
| Funding Project | 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 Research Area | Chemistry |
| WOS Subject | Chemistry, Inorganic & Nuclear |
| Funding Organization | 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 |
| WOS ID | WOS:000845751400001 |
| Publisher | MDPI |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/54553 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Wang, Rui |
| Affiliation | 1.Chongqing Univ Arts & Sci, Sch Elect Informat & Elect Engn, Chongqing 402160, Peoples R China 2.Chongqing Technol & Business Univ, Engn Res Ctr Waste Oil Recovery Technol & Equipme, Minist Educ, Chongqing 400067, Peoples R China 3.Chongqing Univ, Dept Phys, Chongqing 401331, Peoples R China 4.Northwest Inst Nucl Technol, Xian 710024, Peoples R China 5.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab ShockWave & Detonat Phys Res, Mianyang 621900, Sichuan, Peoples R China 6.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China |
| Recommended Citation 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. |
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