Molecular dynamics simulation on the dynamic structure of icing interface
文献类型：期刊论文
| 作者 | Wang, Rui2,3; Ren, Ying2,3; Chen, Wei2,3; Han, Yongsheng1,2,3 |
| 刊名 | Huagong Xuebao/CIESC Journal
 |
| 出版日期 | 2022-03-01 |
| 卷号 | 73期号:3页码:1315-1323 |
| 关键词 | Interface states - Prisms - Crystal structure - Phase interfaces - Hydrogen bonds - Molecular dynamics - Molecules |
| ISSN号 | 4381157 |
| DOI | 10.11949/0438-1157.20211479 |
| 英文摘要 | A microcosmic model of ice-water two-phase was constructed by molecular dynamics simulation method, and the variation of interface structure with temperature and interface structures was studied. The results show that when two phases reach equilibrium, there is a reversible dynamic transition between the disordered water molecules and the ordered ice crystals at interface, which results in the dynamics of the interface structure. The ice-water interface structure is largely dependent on temperature and crystal planes. At the same temperature, the interface thickness of primary prism and secondary prism is slightly thinner than that of the base plane, and the boundary is well-organized and three-dimensional network recombination of intermolecular hydrogen bonds exists. When the degree of supercooling increases, the interface structure tends to the ordered state of six-membered ring arrangement, and the number of disorder water molecules in the interface increases. The residence time of water molecules at the interface layer increases, and the probability of crystal plane growth increases.This article clarified the change law of the interface structure of ice-water system from the molecular scale, which has certain guiding significance for understanding the icing process and the development of ice control technology. 漏 2022, Editorial Board of CIESC Journal. All right reserved. |
| 学科主题 | Ice |
| 出版者 | Materials China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/61225]  |
| 作者单位 | 1.Key Laboratory of Science and Technology on Particle Materials, Chinese Academy of Sciences, Beijing; 100190, China 2.Institute of Process Engineering, Chinese Academy of Sciences, State Key Laboratory of Multiphase Complex Systems, Beijing; 100190, China 3.School of Chemical Engineering, University of Chinese Academy of Sciences, Beijing; 100049, China |
| 推荐引用方式 GB/T 7714 | Wang, Rui,Ren, Ying,Chen, Wei,et al. Molecular dynamics simulation on the dynamic structure of icing interface[J]. Huagong Xuebao/CIESC Journal,2022,73(3):1315-1323. |
| APA | Wang, Rui,Ren, Ying,Chen, Wei,&Han, Yongsheng.(2022).Molecular dynamics simulation on the dynamic structure of icing interface.Huagong Xuebao/CIESC Journal,73(3),1315-1323. |
| MLA | Wang, Rui,et al."Molecular dynamics simulation on the dynamic structure of icing interface".Huagong Xuebao/CIESC Journal 73.3(2022):1315-1323. |
入库方式： OAI收割
来源：过程工程研究所
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