The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

Wen Peng Wang; Qi Jun Liu; Fu Sheng Liu; Zheng Tang Liu

doi:10.1016/j.comptc.2019.112603

The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

Wen Peng Wang
, Qi Jun Liu
, Fu Sheng Liu
, Zheng Tang Liu

Xi'an Institute of Posts and Telecommunications
Southwest Jiaotong University
Northwestern Polytechnical University Xian

科研成果: 期刊稿件 › 文章 › 同行评审

2 引用（Scopus）

摘要

The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.

源语言	英语
期刊论文编号	112603
期刊	Computational and Theoretical Chemistry
卷	1167
DOI	https://doi.org/10.1016/j.comptc.2019.112603
出版状态	已出版 - 1 11月 2019
已对外发布	是

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title = "The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations",

abstract = "The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.",

keywords = "DFT-D, High-pressure, Nitramine explosives",

author = "Wang, \{Wen Peng\} and Liu, \{Qi Jun\} and Liu, \{Fu Sheng\} and Liu, \{Zheng Tang\}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = nov,

day = "1",

doi = "10.1016/j.comptc.2019.112603",

language = "英语",

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T1 - The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

AU - Wang, Wen Peng

AU - Liu, Qi Jun

AU - Liu, Fu Sheng

AU - Liu, Zheng Tang

PY - 2019/11/1

Y1 - 2019/11/1

N2 - The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.

AB - The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.

KW - DFT-D

KW - High-pressure

KW - Nitramine explosives

UR - https://www.scopus.com/pages/publications/85072773959

U2 - 10.1016/j.comptc.2019.112603

DO - 10.1016/j.comptc.2019.112603

M3 - 文章

AN - SCOPUS:85072773959

SN - 2210-271X

VL - 1167

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

M1 - 112603

ER -

The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

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