A reactive molecular dynamic simulation of oxidation of a silicon nanocluster

Pengxiang Song, Yulong Ding, Dongsheng Wen

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish
Article number1309
JournalJournal of Nanoparticle Research
Volume15
Issue number1
DOIs
StatePublished - Jan 2013
Externally publishedYes

Keywords

  • Energetic material
  • Molecular dynamics
  • Nanocluster
  • Nanofuel
  • Oxidation
  • Silicon

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