Advancements in mechanical Raman spectroscopy for applications in energetic materials

A Dhiman, NS Lewis, T Dillard, M Sudarshan… - Energetic Materials …, 2021 - Elsevier
This paper aims to provide a detailed review of the fundamentals and applications of
mechanical Raman spectroscopy in the field of energetic materials. Firstly, the principle …

Hydrated Sodium Ion Clusters [Na+(H2O)n (n = 1–6)]: An ab initio Study on Structures and Non-covalent Interaction

P Wang, R Shi, Y Su, L Tang, X Huang… - Frontiers in chemistry, 2019 - frontiersin.org
Structural, thermodynamic, and vibrational characteristics of water clusters up to six water
molecules incorporating a single sodium ion [Na+ (H2O) n (n= 1–6)] are calculated using a …

Recent advances in linear and nonlinear Raman spectroscopy. Part XIV

LA Nafie - Journal of Raman Spectroscopy, 2020 - Wiley Online Library
This article is an overview of advances in Raman spectroscopy published in 2019 in the
Journal of Raman Spectroscopy (JRS) and, in addition, trends over the past decade across …

Investigation of electronic and vibrational properties of dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate under high-pressure conditions

J Fan, Y Su, J Zhao - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
Dihydroxylammonium 5, 5′-bistetrazole-1, 1′-diolate (TKX-50), a newly found ionic
energetic material with excellent performance and low sensitivity, has attracted much …

Phase transition and trigger mechanism of initial reaction under pressure for benzofuroxan energetic materials: Raman spectroscopy and first‐principle calculations

Y Peng, S Sun, J Meng, Y Liu, Y Song… - Journal of Raman …, 2021 - Wiley Online Library
Abstract Low‐pressure (below 2 GPa) Raman spectra of benzofuroxan are investigated
using a gasketed Mao–Bell‐type sapphire anvil cell and Raman spectrometer to clarify the …

High‐pressure‐induced multiple phase transitions of parabanic acid

R Duan, X Li, Y Dai, Y Liu, Y Qi, W Liu… - Journal of Raman …, 2023 - Wiley Online Library
In situ high‐pressure Raman spectroscopy experiments have been performed to investigate
the structural changes of parabanic acid (PA) up to~ 12.0 GPa. The analysis of Raman …

Theoretical investigations on the nature of interactions in ions (Li+, Na+, Be2+, Mg2+)-water clusters in the gas phase

A Patla, J Pal, R Subramanian - Molecular Physics, 2024 - Taylor & Francis
The nature of interaction that is present in ion-water (M (H 2 O) n)(M= L i+, N a+, B e 2+, M g
2+)(n= 1–10) clusters are highlighted in the present work. We have used theories of atoms in …

Thermal properties of energetic materials from quasi-harmonic first-principles calculations

J Fan, Y Su, Z Zheng, J Zhao - Journal of Physics: Condensed …, 2021 - iopscience.iop.org
The structure and properties at a finite temperature are critical to understand the temperature
effects on energetic materials (EMs). Combining dispersion-corrected density functional …

Effects of hydrostatic pressure on structural, mechanical, and electronic properties of energetic molecular perovskite (C 6 H 14 N 2)(NH 2 NH 3)(ClO 4) 3: a DFT-D …

Q Li, S Li, J Xiao - CrystEngComm, 2023 - pubs.rsc.org
Dispersion corrected density functional theory (DFT-D) calculations were conducted to
examine the high-pressure behaviour of energetic molecular perovskite …

[PDF][PDF] 几种典型含能材料光激发解离的含时密度泛函理论研究

赵嘉琳, 程开, 于雪克, 赵纪军, 苏艳 - 物理学报, 2021 - wulixb.iphy.ac.cn
硝基类炸药作为主要的含能材料在极端条件下引爆可释放巨大能量, 深入研究硝基类炸药光激发
后的载流子动力学过程, 将有助于揭示含能材料复杂的超快爆轰物理机制 …