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A reactive molecular dynamic simulation of oxidation of a silicon nanocluster
Song, Pengxiang1,2; Ding, Yulong1,3; Wen, Dongsheng2
2013
Source PublicationJOURNAL OF NANOPARTICLE RESEARCH
Volume15Issue:1Pages:1309
AbstractThis 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.
KeywordMolecular Dynamics Oxidation Silicon Energetic Material Nanocluster Nanofuel
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
Indexed BySCI
Language英语
WOS KeywordFORCE-FIELD ; THERMAL-OXIDATION ; SI-SIO2 INTERFACE ; REAXFF ; SYSTEMS ; OXYGEN ; HYDROCARBONS ; TEMPERATURE ; TRANSPORT ; GROWTH
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS SubjectChemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000318550000007
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13609
Collection研究所(批量导入)
Affiliation1.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.
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