A reactive molecular dynamic simulation of oxidation of a silicon nanocluster

Pengxiang Song; Yulong Ding; Dongsheng Wen

doi:10.1007/s11051-012-1309-3

A reactive molecular dynamic simulation of oxidation of a silicon nanocluster

Pengxiang Song^*
, Yulong Ding
, Dongsheng Wen

^*Corresponding author for this work

CAS - Institute of Process Engineering
Queen Mary University of London
University of Leeds

Research output: Contribution to journal › Article › peer-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 language	English
Article number	1309
Journal	Journal of Nanoparticle Research
Volume	15
Issue number	1
DOIs	https://doi.org/10.1007/s11051-012-1309-3
State	Published - Jan 2013
Externally published	Yes

Keywords

Energetic material
Molecular dynamics
Nanocluster
Nanofuel
Oxidation
Silicon

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10.1007/s11051-012-1309-3

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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.",

keywords = "Energetic material, Molecular dynamics, Nanocluster, Nanofuel, Oxidation, Silicon",

author = "Pengxiang Song and Yulong Ding and Dongsheng Wen",

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AU - Ding, Yulong

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N2 - 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.

AB - 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.

KW - Energetic material

KW - Molecular dynamics

KW - Nanocluster

KW - Nanofuel

KW - Oxidation

KW - Silicon

UR - https://www.scopus.com/pages/publications/84870364144

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DO - 10.1007/s11051-012-1309-3

M3 - 文章

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ER -

A reactive molecular dynamic simulation of oxidation of a silicon nanocluster

Abstract

Keywords

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