Synthesis, thermal hazard analysis and density functional theory study of nitroimidazoles

Ma, Pengtao; Xu, Xiaosong; Zhang, Renfa; Ma, Congming; Liu, Xunqin; Hao, Lina; Pan, Yong; Jiang, Juncheng

doi:10.1016/j.tca.2021.179097

Cited by 10 publications

(3 citation statements)

References 26 publications

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“…Compounds with high energy levels tend to exhibit greater reactivity and, consequently, lower stability. Conversely, lower enthalpies follow the opposite trend [24]. As seen in the graph, the stability of the nanofiber webs increases with the increase in the fiber volume fraction value.…”

Section: Resultsmentioning

confidence: 81%

Thermal and acoustic characterization of nanofibrous polymeric structures for insulation applications

Kucukali Ozturk

2023

JSEAM

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Nanofibrous structures are engineered materials for high-end applications. The impact of electrospinning settings on the thermal and acoustic properties of polyurethane (PU) nanofibrous structures is examined in this research. The excellent sound-absorbing properties of PU make it a versatile material that may be used in a variety of acoustic applications. The study focuses on how PU nanofiber morphology, such as fiber diameter and volume fraction, is affected by varying ambient conditions. Thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) are used to examine the stability and thermal behavior of PU nanofibers. The findings show that raising the fiber volume fraction improves thermal stability and changes the way PU nanofibers behave thermally. PU nanofiber webs provide efficient sound absorption in low and intermediate frequency ranges according to the study's analysis of the sound absorption coefficients. According to the results, PU nanofiber webs may offer novel approaches to noise control, especially in situations where acoustic panel insulation is needed with no weight penalty.

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Section: Resultsmentioning

confidence: 81%

Thermal and acoustic characterization of nanofibrous polymeric structures for insulation applications

Kucukali Ozturk

2023

JSEAM

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“…Thermal analysis refers to testing the change of water absorption, dehydration, heat absorption, heat release, weight loss, weight gain, and other physical properties of materials with temperature under the condition of programmed temperature control, which can be used to study the change of thermodynamic coefficient of materials at a specific temperature, so as to further study the structure and performance of materials. 18 Figure 3 shows the TGA and DSC curve of MUTP at the heating rate ( β) of 10 CÁmin À1 . The onset temperature (T onset ), the peak temperature (T p ), the ending temperature (T end ), and the enthalpy of decomposition reaction (ΔH d ) of the exothermic decomposition processes are shown in Table 2.…”

Section: Thermal Analysismentioning

confidence: 99%

One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate

Zhao,

Cao,

Chen

et al. 2023

J of Physical Organic Chem

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An energetic material methyl urotropine perchlorate (MUTP) was synthesized from urotropine, perchloric acid, and triethylenediamine. The single crystal structure of the energetic salt was characterized by X‐ray single crystal diffractometer. The results show that the single crystal of MUTP is an orthogonal crystal system with Pnma space group. The thermal decomposition process of MUTP was studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) technology. There were two exothermic peaks in TGA and DSC test, and the peak temperatures (Tp) were 261.61°C and 366.75°C, respectively. The thermal stability of MUTP was up to 247.10°C. Geometric optimization, frontier molecular orbitals, electrostatic potential (ESP), and weak interaction were explored by density functional theory using Gaussian 16. It is found that MUTP has a large energy gap (5.94 eV), which is larger than that of HMX (5.84 eV). The results of reduced density gradient method show that there are dense hydrogen bond interactions in MUTP with high electron density and intensity. In addition, a strong spatial repulsion is formed at the center of the cage.

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“…1d). Dinitroimidazole (DNI) and dinitropyrazole (DNP), along with their homologues, [21][22][23][24][25][26][27] possess similar molecular frameworks but exhibit distinct melting points. On the one hand, few studies have been conducted to analyse and explain these differences.…”

Section: Introductionmentioning

confidence: 99%

Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

Wu,

Song,

et al. 2024

Phys. Chem. Chem. Phys.

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Synthesis, thermal hazard analysis and density functional theory study of nitroimidazoles

Cited by 10 publications

References 26 publications

Thermal and acoustic characterization of nanofibrous polymeric structures for insulation applications

Thermal and acoustic characterization of nanofibrous polymeric structures for insulation applications

One‐pot synthesis, thermal analysis, and density functional theory study of methyl urotropine perchlorate

Insight into melting point differences of dinitroimidazoles and dinitropyrazoles from the perspective of intermolecular interactions

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