Knowledge Management System Of Institute of process engineering,CAS
| A reactive molecular dynamic simulation of oxidation of a silicon nanocluster | |
| Song, Pengxiang1,2; Ding, Yulong1,3; Wen, Dongsheng2 | |
| 2013 | |
| Source Publication | JOURNAL OF NANOPARTICLE RESEARCH
 |
| Volume | 15Issue:1Pages:1309 |
| Abstract | This study presents an atomic level of molecular dynamic simulation of oxidation of silicon nanoparticle in use of a reactive force field (ReaxFF). The oxidation dynamics is revealed through the energy release, bond evolution and oxygen exchange processes. The oxidation is found to proceed in the manner of evolution of silicon-oxygen bond configuration, accompanied by the oxygen exchange process. The heat of reaction and the activation energy of the bond transformation process are also estimated, which indicates the capability of ReaxFF in the simulation of energetic materials. |
| Keyword | Molecular Dynamics Oxidation Silicon Energetic Material Nanocluster Nanofuel |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences ; Technology |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | FORCE-FIELD ; THERMAL-OXIDATION ; SI-SIO2 INTERFACE ; REAXFF ; SYSTEMS ; OXYGEN ; HYDROCARBONS ; TEMPERATURE ; TRANSPORT ; GROWTH |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| WOS Subject | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| WOS ID | WOS:000318550000007 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/13609 |
| Collection | 研究所（批量导入） |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, Beijing, Peoples R China 2.Univ London, Sch Engn & Mat Sci, London, England 3.Univ Leeds, Inst Particle Sci & Engn, Leeds, W Yorkshire, England |
| Recommended Citation GB/T 7714 | Song, Pengxiang,Ding, Yulong,Wen, Dongsheng. A reactive molecular dynamic simulation of oxidation of a silicon nanocluster[J]. JOURNAL OF NANOPARTICLE RESEARCH,2013,15(1):1309. |
| APA | Song, Pengxiang,Ding, Yulong,&Wen, Dongsheng.(2013).A reactive molecular dynamic simulation of oxidation of a silicon nanocluster.JOURNAL OF NANOPARTICLE RESEARCH,15(1),1309. |
| MLA | Song, Pengxiang,et al."A reactive molecular dynamic simulation of oxidation of a silicon nanocluster".JOURNAL OF NANOPARTICLE RESEARCH 15.1(2013):1309. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| A reactive molecular（1053KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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