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Molecular Research on Energetic Materials

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: 31 August 2024 | Viewed by 4777

Special Issue Editor


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Guest Editor
Life Science Center, Institute of Biochemistry, Vilnius University, Sauletekio av. 7, LT-10257 Vilnius, Lithuania
Interests: nitrocompounds; nitramines; energetic materials; N-oxides; azides; N-heterocycles; synthesis; molecular structure; toxicity; ecotoxicology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The aim of this Special Issue is to represent new approaches in molecular design, synthesis, structure investigation and detailed property exploration of the new high-energy compounds.

The Special Issue will not only summarize efforts in the creation of new molecules with improved energetic characteristics, but will also pay special attention to innovative structure moieties, an application of traditional and new explosoforic groups, “green” synthesis methods, proposing new chemical structures with balanced characteristics, including high density, perfect stability and high power together with low sensitivity and optimized cost-effective preparation schemes.

Further additions to this issue will include methods of detailed investigation of crystal structures of high-energy materials with X-ray diffraction analysis and other modern methods.

An important addition to this issue could also be the exploration of preliminary toxicity studies and potential environmental impact of new energetic compounds.

Topics of interest for publication include but are not limited to:

  • Theoretical design of new energetic molecules and/or structure optimization of the known compounds;
  • Innovative application of traditional (-NO2, ONO2, N-NO2, N3) explosoforic groups and proposition of the new ones;
  • Novel and improved synthesis methods of advanced high-energy materials;
  • Creation of high-energy materials with improved but balanced properties and eco-friendly energetic compounds.

Dr. Jonas Sarlauskas
Guest Editor

Manuscript Submission Information

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • high-energy materials (HEMs)
  • theoretical modeling
  • molecular design
  • crystal and molecular structure studies
  • optimized molecular structures
  • explosoforic group application
  • energetic properties improving
  • effective synthesis
  • balanced properties of HEMs
  • “green” HEMs

Published Papers (4 papers)

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Research

15 pages, 4455 KiB  
Communication
Convenient Preparation, Thermal Properties and X-ray Structure Determination of 2,3-Dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD): A Promising High-Energy-Density Material
by Jonas Šarlauskas
Int. J. Mol. Sci. 2024, 25(10), 5099; https://doi.org/10.3390/ijms25105099 - 7 May 2024
Viewed by 545
Abstract
2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula = C8H4N4O10, is a completely nitrated aromatic ring 1,4-benzodioxane derivative. The convenient method of TNBD synthesis was developed (yield = 81%). The detailed structure of this compound was investigated by X-ray [...] Read more.
2,3-dihydro-5,6,7,8-tetranitro-1,4-benzodioxine (TNBD), molecular formula = C8H4N4O10, is a completely nitrated aromatic ring 1,4-benzodioxane derivative. The convenient method of TNBD synthesis was developed (yield = 81%). The detailed structure of this compound was investigated by X-ray crystallography. The results of the thermal analysis (TG) obtained with twice re-crystallized material revealed the onset at 240 °C (partial sublimation started) and melting at 286 °C. The investigated material degraded completely at 290–329 °C. The experimental density of 1.85 g/cm3 of TNBD was determined by X-ray crystallography. The spectral properties of TNBD (NMR, FT-IR and Raman) were explored. The detonation properties of TNBD calculated by the EXPLO 5 code were slightly superior in comparison to standard high-energy material—tetryl (detonation velocity of TNBD—7727 m/s; detonation pressure—278 kbar; and tetryl—7570 m/s and 226.4 kbar at 1.614 g/cm3, or 260 kbar at higher density at 1.71 g/cm3. The obtained preliminary results might suggest TNBD can be a potential thermostable high-energy and -density material (HEDM). Full article
(This article belongs to the Special Issue Molecular Research on Energetic Materials)
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11 pages, 3335 KiB  
Article
Polyvalent Ionic Energetic Salts Based on 4-Amino-3-hydrazino-5-methyl-1,2,4-triazole
by Qiuhan Lin, Mingmin Zhang, Linan Zhang, Mimi Zhu, Kaiyi Qin and Pengcheng Wang
Int. J. Mol. Sci. 2023, 24(17), 13136; https://doi.org/10.3390/ijms241713136 - 24 Aug 2023
Viewed by 1096
Abstract
The synthesis of the new energetic material 4-amino-3-hydrazino-5-methyl-1,2,4-triazole, which shows excellent performance and reliable safety, has drawn attention recently. To fully characterize this material, a comprehensive analysis was performed using various techniques, including differential scanning calorimetry (DSC), infrared spectroscopy (IR), elemental analysis, and [...] Read more.
The synthesis of the new energetic material 4-amino-3-hydrazino-5-methyl-1,2,4-triazole, which shows excellent performance and reliable safety, has drawn attention recently. To fully characterize this material, a comprehensive analysis was performed using various techniques, including differential scanning calorimetry (DSC), infrared spectroscopy (IR), elemental analysis, and 1H and 13C NMR spectroscopy. Additionally, three compounds, 3, 5 and 9, were further characterized using single X-ray diffraction. The X-ray data suggested that extensive hydrogen bonds affect molecular structure by means of intermolecular interactions. In order to evaluate the explosive properties of these synthesized compounds, detonation pressures and velocities were calculated using EXPLO5 (V6.01). These calculations were carried out utilizing experimental data, including density and heat of formation. Among the explosives tested, compounds 7 and 8 exhibited zero oxygen balance and demonstrated exceptional detonation properties. Compound 7 achieved the highest recorded detonation pressure, at 34.2 GPa, while compound 8 displayed the highest detonation velocity, at 8887 m s−1. Full article
(This article belongs to the Special Issue Molecular Research on Energetic Materials)
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11 pages, 2731 KiB  
Article
Asymmetrical Methylene-Bridge Linked Fully Iodinated Azoles as Energetic Biocidal Materials with Improved Thermal Stability
by Xinyuan Zhao, Xun Zhang, Yan Liu, Siping Pang and Chunlin He
Int. J. Mol. Sci. 2023, 24(13), 10711; https://doi.org/10.3390/ijms241310711 - 27 Jun 2023
Viewed by 1138
Abstract
The instability and volatility of iodine is high, however, effective iodine biocidal species can be readily stored in iodinated azoles and then be released upon decomposition or detonation. Iodine azoles with high iodine content and high thermal stability are highly desired. In this [...] Read more.
The instability and volatility of iodine is high, however, effective iodine biocidal species can be readily stored in iodinated azoles and then be released upon decomposition or detonation. Iodine azoles with high iodine content and high thermal stability are highly desired. In this work, the strategy of methylene bridging with asymmetric structures of 3,4,5-triiodo-1-H-pyrazole (TIP), 2,4,5-triiodo-1H-imidazol (TIM), and tetraiodo-1H-pyrrole (TIPL) are proposed. Two highly stable fully iodinated methylene-bridged azole compounds 3,4,5-triiodo-1-((2,4,5-triiodo-1H-imidazol-1-yl)methyl)-1H-pyrazole (3) and 3,4,5-triiodo-1-((tetraiodo-1H-pyrrol-1-yl)methyl)-1H-pyrazole (4) were obtained with high iodine content and excellent thermal stability (iodine content: 84.27% for compound 3 and 86.48% for compound 4; Td: 3: 285 °C, 4: 260 °C). Furthermore, their composites with high-energy oxidant ammonium perchlorate (AP) were designed. The combustion behavior and thermal decomposition properties of the formulations were tested and evaluated. This work may open a new avenue to develop advanced energetic biocidal materials with well-balanced energetic and biocidal properties and versatile functionality. Full article
(This article belongs to the Special Issue Molecular Research on Energetic Materials)
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12 pages, 3833 KiB  
Communication
Enhanced Energetic Performance via the Combination of Furoxan and Oxa-[5,5]bicyclic Structures
by Qi Zhang, Xun Zhang, Siping Pang and Chunlin He
Int. J. Mol. Sci. 2023, 24(10), 8846; https://doi.org/10.3390/ijms24108846 - 16 May 2023
Cited by 1 | Viewed by 1455
Abstract
Three new compounds based on the combination of furoxan (1,2,5-oxadiazole N-oxide) and oxa-[5,5]bicyclic ring were synthesized. Among them, the nitro compound showed satisfactory detonation properties (Dv, 8565 m s−1; P, 31.9 GPa), which is comparable to the [...] Read more.
Three new compounds based on the combination of furoxan (1,2,5-oxadiazole N-oxide) and oxa-[5,5]bicyclic ring were synthesized. Among them, the nitro compound showed satisfactory detonation properties (Dv, 8565 m s−1; P, 31.9 GPa), which is comparable to the performance of RDX (a classic high-energy secondary explosive). Additionally, the introduction of the N-oxide moiety and oxidation of the amino group more effectively improved the oxygen balance and density (d, 1.81 g cm−3; OB%, +2.8%) of the compounds compared to furazan analogues. Combined with good density and oxygen balance as well as moderate sensitivity, this type of furoxan and oxa-[5,5]bicyclic structure will open up a platform for the synthesis and design of new high-energy materials. Full article
(This article belongs to the Special Issue Molecular Research on Energetic Materials)
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