☆ 4.7 Article

Insights into temperature-induced phase transition mechanism of CL-20 using terahertz spectroscopy

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2024)

Related references

Note: Only part of the references are listed.

Article Spectroscopy

Identification and low-frequency vibrational analysis of three free anthraquinones via terahertz spectroscopy

Senlin Hou et al.

Summary: In this study, terahertz time-domain spectroscopy (THz-TDS) was used to effectively detect the terahertz absorption spectra of three free anthraquinones. The theoretical spectrum agreed well with the experimental spectrum, and modal decoupling method provided a better understanding of molecules' mixed vibrational modes and enabled quantifying the atoms' contributions. Results showed that the substituent group facilitated the transition between fundamental vibrational modes and affected the vibrational contribution of hydrogen bonds. The feasibility of terahertz analysis of differential molecular structures was also confirmed.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2023)

Add to Collection

Article Chemistry, Applied

Terahertz spectroscopy for quantitatively elucidating the crystal transformation of chiral histidine enantiomers to racemic compounds

Yujing Bian et al.

Summary: D-Histidine (D-His), L-Histidine (L-His), and their racemic compound DL-Histidine (DL-His) have different stereo chirality, providing diverse functionalities in the living system. The configuration and crystal structures of enantiomers and the racemic compound are crucial for processing protein foods. This study proposes a terahertz spectroscopy with solid-state density functional theory to distinguish the configurational difference and quantify the crystal transformation. The findings provide a new analytical approach to food chemistry research.

FOOD CHEMISTRY (2023)

Add to Collection

Article Spectroscopy

Structural evolution of CL-20/DNB cocrystals at high temperature: Phase transition and kinetics of thermal decomposition

Xiaoyu Sun et al.

Summary: In this study, it was found that the heating of cocrystals can lead to lattice collapse, and simultaneously CL-20 undergoes a transition process from the beta phase to the gamma phase. Ultimately, gamma-CL-20 gradually decomposes with increasing temperature. The activation energy of the cocrystal was determined to be 129 +/- 10 kJ/mol. These findings deepen the understanding of cocrystal explosives and promote further applications.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2023)

Add to Collection

Article Engineering, Chemical

Thermally induced polymorphic transformation of Hexanitrohexaazaisowurtzitane (CL-20)

Wenhao Liang et al.

Summary: The experimental results show that epsilon-CL-20 undergoes phase transformation at 120 degrees Celsius and complete transformation at 150 degrees Celsius. Additionally, changes in crystal morphology and decomposition phenomena were observed during the experiments.

POWDER TECHNOLOGY (2022)

Add to Collection

Article Chemistry, Physical

Thermal Kinetics of Energetic CL-20/BTF Cocrystal Induced by Strong Intermolecular Coupling

Ying Yin et al.

Summary: In this study, the thermal kinetics and decomposition mechanism of the CL-20/BTF cocrystal explosive were investigated. It was found that the cocrystal does not undergo phase transition or solid-liquid melting before decomposition, and its thermal decomposition consists of two parallel autocatalytic paths.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

Add to Collection

Article Chemistry, Analytical

Terahertz spectroscopy for interpreting the formation and hierarchical structures of silk fibroin oligopeptides

Yujing Bian et al.

Summary: In this study, we utilized nondestructive terahertz time-domain spectroscopy combined with density functional theory (DFT) and potential energy distribution (PED) analysis to identify the hierarchical structures of silk fibroin oligopeptides. By analyzing the characteristic THz spectra and vibrational modes of the peptides, we were able to successfully interpret the peptide formation mechanism and provide guidance in understanding the formation of silk.

ANALYST (2022)

Add to Collection

Article Chemistry, Physical

The necessity of periodic boundary conditions for the accurate calculation of crystalline terahertz spectra

Peter A. Banks et al.

Summary: Terahertz vibrational spectroscopy is a powerful technique for studying long-range interactions and collective dynamics in solids. Computational simulations are necessary for interpreting experimental spectra, with periodic boundary conditions being the most successful approach. Gas phase cluster geometries are also used but can be less reliable in some cases.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Terahertz spectral investigation of temperature induced polymorphic transformation of 2,2dinitroethylene-1,1-diamine

Liu Quancheng et al.

Summary: This study used terahertz spectroscopy to investigate the polymorphic transformations of the explosive FOX-7 and revealed that the redistribution of intermolecular forces is a key driving force for the polymorphic transformation.

RSC ADVANCES (2021)

Add to Collection

Review Engineering, Electrical & Electronic

Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids

Michael T. Ruggiero

JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES (2020)

Add to Collection

Article Biochemistry & Molecular Biology

Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations

Lu Shi et al.

JOURNAL OF MOLECULAR MODELING (2020)

Add to Collection

Article Spectroscopy

Terahertz spectroscopy of enantiomeric and racemic pyroglutamic acid

Zhipeng Wu et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2020)

Add to Collection

Article Chemistry, Physical

Stabilization of ε-CL-20 crystals by a minor interfacial doping of polydopamine-coated graphene oxide

Binbin Huang et al.

APPLIED SURFACE SCIENCE (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Polymorphic Transition in Traditional Energetic Materials: Influencing Factors and Effects on Structure, Property, and Performance

Rupeng Bu et al.

CRYSTAL GROWTH & DESIGN (2020)

Add to Collection

Review Biochemistry & Molecular Biology

CL-20-Based Cocrystal Energetic Materials: Simulation, Preparation and Performance

Wei-qiang Pang et al.

MOLECULES (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Hydrogen Bonding in CHON-Containing Energetic Crystals: A Review

Rupeng Bu et al.

CRYSTAL GROWTH & DESIGN (2019)

Add to Collection

Article Chemistry, Analytical

Characteristic fingerprint spectrum of neurotransmitter norepinephrine with broadband terahertz time-domain spectroscopy

Zhongjie Zhu et al.

ANALYST (2019)

Add to Collection

Article Chemistry, Applied

Effects of Desensitizers on Phase Transitions, Thermal Behavior, and Sensitivity of ε-CL-20

Jing-yuan Zhang et al.

JOURNAL OF ENERGETIC MATERIALS (2018)

Add to Collection

Article Optics

Temperature-dependent terahertz spectroscopy and refractive index measurements of aqua-soluble and plastic explosives

Ganesh Damarla et al.

APPLIED OPTICS (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Crystal transition behaviors of CL-20 in polyether solid propellants plasticized by nitrate esters containing both HMX and CL-20

Shuiping Zhou et al.

NEW JOURNAL OF CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics

Dezhou Guo et al.

JOURNAL OF MATERIALS CHEMISTRY A (2015)

Add to Collection

Article Chemistry, Applied

Kinetics of solid polymorphic phase transitions of CL-20

Jun Li et al.

PROPELLANTS EXPLOSIVES PYROTECHNICS (2007)

Add to Collection

Article Physics, Multidisciplinary

Terahertz spectroscopic investigations of explosives

Ying Hu et al.

PHYSICS LETTERS A (2006)

Add to Collection

© Peeref 2019-2024. All rights reserved.