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

School of Materials Sience and Engineering

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

9 Scopus citations

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 C_v, entropy S, Helmholtz free energy F, enthalpy H, and Gibbs free energy G.

Original language	English
Article number	182
Journal	Journal of Molecular Modeling
Volume	25
Issue number	7
DOIs	https://doi.org/10.1007/s00894-019-4058-8
State	Published - 1 Jul 2019

Keywords

First-principles calculations
RDX
Thermodynamic properties
Vibrational properties

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10.1007/s00894-019-4058-8

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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}",

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

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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

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DO - 10.1007/s00894-019-4058-8

M3 - 文章

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SN - 1610-2940

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JO - Journal of Molecular Modeling

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ER -

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

Abstract

Keywords

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