MD simulation study of the coefficients of thermal expansion for β-HMX crystal

Ji Jun Xiao; Hui Huang; Jin Shan Li; Hang Zhang; Xiu Fang Ma; He Ming Xiao

MD simulation study of the coefficients of thermal expansion for β-HMX crystal

Ji Jun Xiao, Hui Huang, Jin Shan Li, Hang Zhang, Xiu Fang Ma, He Ming Xiao

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX. The crystal parameters of β-HMX crystal under atmospheric pressure and at seven different temperatures from 205 to 385 K were then calculated with MD simulation using NPT ensemble for β-HMX (4 × 2 × 3) primary simulation cell. Both linear coefficients of thermal expansion (CTEs) in the crystal a, b and c directions and volume CTEs were obtained using linear correlation method. These theoretical calculation results are in agreement with the previous experimental and theoretical data.

Original language	English
Pages (from-to)	622-625
Number of pages	4
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	15
Issue number	6
State	Published - Dec 2007
Externally published	Yes

Keywords

1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)
Coefficients of thermal expansion (CTEs)
Force field
Molecular dynamics (MD)
Physical chemistry

Cite this

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title = "MD simulation study of the coefficients of thermal expansion for β-HMX crystal",

abstract = "In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX. The crystal parameters of β-HMX crystal under atmospheric pressure and at seven different temperatures from 205 to 385 K were then calculated with MD simulation using NPT ensemble for β-HMX (4 × 2 × 3) primary simulation cell. Both linear coefficients of thermal expansion (CTEs) in the crystal a, b and c directions and volume CTEs were obtained using linear correlation method. These theoretical calculation results are in agreement with the previous experimental and theoretical data.",

keywords = "1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), Coefficients of thermal expansion (CTEs), Force field, Molecular dynamics (MD), Physical chemistry",

author = "Xiao, {Ji Jun} and Hui Huang and Li, {Jin Shan} and Hang Zhang and Ma, {Xiu Fang} and Xiao, {He Ming}",

year = "2007",

month = dec,

language = "英语",

volume = "15",

pages = "622--625",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

issn = "1006-9941",

publisher = "Institute of Chemical Materials, China Academy of Engineering Physics",

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TY - JOUR

T1 - MD simulation study of the coefficients of thermal expansion for β-HMX crystal

AU - Xiao, Ji Jun

AU - Huang, Hui

AU - Li, Jin Shan

AU - Zhang, Hang

AU - Ma, Xiu Fang

AU - Xiao, He Ming

PY - 2007/12

Y1 - 2007/12

N2 - In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX. The crystal parameters of β-HMX crystal under atmospheric pressure and at seven different temperatures from 205 to 385 K were then calculated with MD simulation using NPT ensemble for β-HMX (4 × 2 × 3) primary simulation cell. Both linear coefficients of thermal expansion (CTEs) in the crystal a, b and c directions and volume CTEs were obtained using linear correlation method. These theoretical calculation results are in agreement with the previous experimental and theoretical data.

AB - In this paper molecular dynamics (MD) simulation was applied to validate COMPASS force field for HMX. The crystal parameters of β-HMX crystal under atmospheric pressure and at seven different temperatures from 205 to 385 K were then calculated with MD simulation using NPT ensemble for β-HMX (4 × 2 × 3) primary simulation cell. Both linear coefficients of thermal expansion (CTEs) in the crystal a, b and c directions and volume CTEs were obtained using linear correlation method. These theoretical calculation results are in agreement with the previous experimental and theoretical data.

KW - 1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

KW - Coefficients of thermal expansion (CTEs)

KW - Force field

KW - Molecular dynamics (MD)

KW - Physical chemistry

UR - http://www.scopus.com/inward/record.url?scp=38349035764&partnerID=8YFLogxK

M3 - 文章

AN - SCOPUS:38349035764

SN - 1006-9941

VL - 15

SP - 622

EP - 625

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 6

ER -

MD simulation study of the coefficients of thermal expansion for β-HMX crystal

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