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

Southwest Jiaotong University
Chengdu University of Traditional Chinese Medicine
Northwestern Polytechnical University Xian

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

10 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
Externally published	Yes

Keywords

First-principles calculations
RDX
Thermodynamic properties
Vibrational properties

Access to Document

10.1007/s00894-019-4058-8

Cite this

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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\}",

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",

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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 - https://www.scopus.com/pages/publications/85066938762

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

Abstract

Keywords

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