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Molecular Dynamics Simulations of Silica Nanotube: Structural and Vibrational Properties Under Different Temperatures
Sheng-li Zhang,Yong-hong Zhang*,Shi-ping Huang*,Peng Wang,Hui-ping Tian
Author NameAffiliationE-mail
Sheng-li Zhang Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China  
Yong-hong Zhang* epartment of Physics, Tianjin Polytechnic University, Tianjin 300160, China yonghongzhang@tjpu.edu.cn 
Shi-ping Huang* Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education, Beijing University of Chemical Technology, Beijing 100029, China huangsp@mail.buct.edu.cn 
Peng Wang Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China  
Hui-ping Tian Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China  
Abstract:
Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 Kare relaxed by classical molecular dynamics simulations with three potential models. Thesimulation results indicate that the stability of the end rings of the three silica nanotubes gradually decreases with increase in temperature. The validity of the vibrational features of silica nanotubes is shown by the vibrational density of states. Infrared spectra on the silica nanotubes under different temperatures are investigated. A detailed assignment of each spectral peak to the corresponding vibrational mode of the three nanotubes has been addressed. The results are in good agreement with the other theoretical and experimental studies.
Key words:  Silica nanotube, Molecular dynamics, Structural property, Vibrational density of state, Infrared spectrum
FundProject:
不同温度下二氧化硅纳米管的结构和振动性质的分子动力学模拟
张胜利,张永红*,黄世萍*,王鹏,田辉平
摘要:
采用三种势能模型, 利用分子动力学模拟研究了在300~1600 K内4、6和8元环的二氧化硅纳米管. 结果表明,三种纳米管的末端环的稳定性随温度的升高而降低. 通过振动态密度考察了二氧化硅纳米管的有效振动特性. 以及不同温度下二氧化硅纳米管的红外光谱.
关键词:  二氧化硅纳米管,分子动力学,结构性质,振动态密度红外光谱
DOI:10.1088/1674-0068/23/05/497-503
分类号: