A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

Sheng Hai Zhu; Han Qin; Wei Zeng; Ying Meng Cai; Xu Yang Jin; Yu Hang Wang; Fu Sheng Liu; Bin Tang; Qi Jun Liu

doi:10.1007/s00894-019-4058-8

A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

Sheng Hai Zhu, Han Qin, Wei Zeng, Ying Meng Cai, Xu Yang Jin, Yu Hang Wang, Fu Sheng Liu, Bin Tang, Qi Jun Liu

材料学院

科研成果: 期刊稿件 › 文章 › 同行评审

9 引用（Scopus）

摘要

The structural parameters, Raman/IR spectra, and vibrational and thermodynamic properties of α-RDX and γ-RDX were investigated by performing first-principles calculations using the CASTEP program. The obtained structural parameters and vibrational frequencies of the internal modes of α-RDX are consistent with previous results. The vibrational bands of γ-RDX in the region 300–3113 cm⁻¹ were assigned to vibrational modes for the first time. Furthermore, the thermodynamic properties of α-RDX and γ-RDX were calculated, including the constant-volume specific heat C_v, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.

源语言	英语
文章编号	182
期刊	Journal of Molecular Modeling
卷	25
期	7
DOI	https://doi.org/10.1007/s00894-019-4058-8
出版状态	已出版 - 1 7月 2019

访问文件

10.1007/s00894-019-4058-8

其它文件与链接

链接到 Scopus 的出版物

引用此

@article{b7bfafc7c9104b3d88ee4c6669e91038,

title = "A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions",

abstract = "The structural parameters, Raman/IR spectra, and vibrational and thermodynamic properties of α-RDX and γ-RDX were investigated by performing first-principles calculations using the CASTEP program. The obtained structural parameters and vibrational frequencies of the internal modes of α-RDX are consistent with previous results. The vibrational bands of γ-RDX in the region 300–3113 cm−1 were assigned to vibrational modes for the first time. Furthermore, the thermodynamic properties of α-RDX and γ-RDX were calculated, including the constant-volume specific heat Cv, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.",

keywords = "First-principles calculations, RDX, Thermodynamic properties, Vibrational properties",

author = "Zhu, {Sheng Hai} and Han Qin and Wei Zeng and Cai, {Ying Meng} and Jin, {Xu Yang} and Wang, {Yu Hang} and Liu, {Fu Sheng} and Bin Tang and Liu, {Qi Jun}",

note = "Publisher Copyright: {\textcopyright} 2019, Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2019",

month = jul,

day = "1",

doi = "10.1007/s00894-019-4058-8",

language = "英语",

volume = "25",

journal = "Journal of Molecular Modeling",

issn = "1610-2940",

publisher = "Springer Science and Business Media Deutschland GmbH",

number = "7",

}

TY - JOUR

T1 - A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

AU - Zhu, Sheng Hai

AU - Qin, Han

AU - Zeng, Wei

AU - Cai, Ying Meng

AU - Jin, Xu Yang

AU - Wang, Yu Hang

AU - Liu, Fu Sheng

AU - Tang, Bin

AU - Liu, Qi Jun

PY - 2019/7/1

Y1 - 2019/7/1

N2 - The structural parameters, Raman/IR spectra, and vibrational and thermodynamic properties of α-RDX and γ-RDX were investigated by performing first-principles calculations using the CASTEP program. The obtained structural parameters and vibrational frequencies of the internal modes of α-RDX are consistent with previous results. The vibrational bands of γ-RDX in the region 300–3113 cm−1 were assigned to vibrational modes for the first time. Furthermore, the thermodynamic properties of α-RDX and γ-RDX were calculated, including the constant-volume specific heat Cv, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.

AB - The structural parameters, Raman/IR spectra, and vibrational and thermodynamic properties of α-RDX and γ-RDX were investigated by performing first-principles calculations using the CASTEP program. The obtained structural parameters and vibrational frequencies of the internal modes of α-RDX are consistent with previous results. The vibrational bands of γ-RDX in the region 300–3113 cm−1 were assigned to vibrational modes for the first time. Furthermore, the thermodynamic properties of α-RDX and γ-RDX were calculated, including the constant-volume specific heat Cv, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.

KW - First-principles calculations

KW - RDX

KW - Thermodynamic properties

KW - Vibrational properties

UR - http://www.scopus.com/inward/record.url?scp=85066938762&partnerID=8YFLogxK

U2 - 10.1007/s00894-019-4058-8

DO - 10.1007/s00894-019-4058-8

M3 - 文章

C2 - 31175440

AN - SCOPUS:85066938762

SN - 1610-2940

VL - 25

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

IS - 7

M1 - 182

ER -

A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

摘要

访问文件

其它文件与链接

指纹

引用此