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Crystals
Special Issues
Co-Crystals and Polymorphic Transition in Energetic Materials
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Co-Crystals and Polymorphic Transition in Energetic Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: 31 December 2024 | Viewed by 10820

Special Issue Editors

Dr. Yapeng Ou

E-Mail Website
Guest Editor
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China
Interests: polymorphic transition inhibition; energetic co-crystals
Dr. Tao Yan

E-Mail Website
Guest Editor
College of Aerospace and Civil Engineering, Harbin Engineering University, Harbin150001, China
Interests: nanomaterials
Dr. Siwei Song

E-Mail Website
Guest Editor
Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621000, China
Interests: molecular dynamics; machine learning; crystal structure prediction

Special Issue Information

Dear Colleagues,

An energetic material’s crystal phases, structure and morphology determine its sensitivity, stability and mechanical properties as well as energetic performance. In recent years, with the development of theoretical calculation and experimental characterization techniques, the in-depth relationship between crystals and their properties has been extensively studied. Co-crystals are fabricated to modify the safety and detonation performances of energetic materials. Inhibition of the polymorphic transition during manufacture and storage has drawn significant attention due to its influence on the stability of energetic composites. Furthermore, the crystal spheroidization of energetic compounds is practically a prerequisite for ideal insensitivity and manufacturability. Crystal engineering occupies an increasingly important role in energetic material applications with emerging practical technology such as resonance acoustic mixing, seed crystal induction and so on.

The present Special Issue, entitled Co-Crystals and Polymorphic Transition in Energetic Materials, aims to examine recent breakthroughs in this burgeoning research field, covering a wide range of topics, including but not limited to:

  • Polymorphism, transition and their influence on energetic materials;
  • Preparation, calculation and characterization of energetic co-crystals;
  • Crystal spheroidization of energetic compounds;
  • Relationship between crystal structure and energetic properties;
  • Simulation and prediction of energetic crystals.

Dr. Yapeng Ou
Dr. Tao Yan
Dr. Siwei Song
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • energetic co-crystals
  • crystal phases control
  • polymorphic transition inhibition
  • crystal structure prediction

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Published Papers (5 papers)

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Research

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10 pages, 2005 KiB  
Article
A Novel Insensitive Cocrystal Explosive Composed of BTF and the Non-Energetic 2-Nitroaniline
by Sijia Du, Yunshu Zhao, Yapeng Ou, Zijie Bi, Shanhu Sun and Tao Yan
Crystals 2024, 14(8), 722; https://doi.org/10.3390/cryst14080722 - 13 Aug 2024
Viewed by 686
Abstract
Benzotrifuroxan (BTF) is a powerful energetic material (EM) with high density that can be used both as a primary and a secondary explosive. However, high mechanical sensitivity limits its application prospects. To actualize its potential, cocrystallization was introduced into BTF-based EMs for insensitivity [...] Read more.
Benzotrifuroxan (BTF) is a powerful energetic material (EM) with high density that can be used both as a primary and a secondary explosive. However, high mechanical sensitivity limits its application prospects. To actualize its potential, cocrystallization was introduced into BTF-based EMs for insensitivity improvement in the current work. A novel cocrystal explosive composed of BTF and a non-energetic molecule (2-Nitroaniline (ONA)) was prepared with a molar ratio of 1:1. The possible mechanism of cocrystal formation was studied by the analysis and characterization of its crystal structure, and the crystal structure, thermal decomposition, and energetic properties were investigated. The results indicate that the formation of the BTF/ONA cocrystal is mainly attributed to the strong interactions of the hydrogen bonds formed between the hydrogen on the amino group in the ONA molecule and the oxygen and nitrogen atoms in BTF. The impact sensitivity of BTF/ONA is obviously reduced, with the drop height of 50% explosion probability (H50) increasing from 56.0 to 90.0 cm. The calculated detonation velocity and detonation pressure of the BTF/ONA cocrystal are 7115.26 m/s and 20.51 GPa, respectively. The decomposition peak temperature of the BTF/ONA cocrystal (191.1 °C) decreases by about 90.9 °C compared to BTF (282.0 °C). This suggests that cocrystallization could effectively reduce its impact sensitivity and produce an explosive with excellent comprehensive properties. Full article
(This article belongs to the Special Issue Co-Crystals and Polymorphic Transition in Energetic Materials)
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14 pages, 8541 KiB  
Article
Preparation, Thermal Behavior, and Conformational Stability of HMX/Cyclopentanone Cocrystallization
by Yuting Tao, Shaohua Jin, Tongbin Wang, Chongchong She, Kun Chen, Junfeng Wang and Lijie Li
Crystals 2024, 14(8), 711; https://doi.org/10.3390/cryst14080711 - 8 Aug 2024
Viewed by 758
Abstract
The cocrystallization of 1,3,5,7-tetranitro-1,3,5,7-tetrazolidine (HMX) with cyclopentanone was achieved via a controlled cooling method, followed by comprehensive characterization that confirmed the α-configuration of HMX within the cocrystal. The enthalpy of dissolution of HMX in cyclopentanone was assessed across a range of temperatures using [...] Read more.
The cocrystallization of 1,3,5,7-tetranitro-1,3,5,7-tetrazolidine (HMX) with cyclopentanone was achieved via a controlled cooling method, followed by comprehensive characterization that confirmed the α-configuration of HMX within the cocrystal. The enthalpy of dissolution of HMX in cyclopentanone was assessed across a range of temperatures using a C-80 Calvert microcalorimeter, revealing an endothermic dissolution process. Subsequently, the molar enthalpy of dissolution was determined, and kinetic equations describing the dissolution rate were derived for temperatures of 303.15, 308.15, 313.15, 318.15, and 323.15 K as follows: dα⁄dt = 10−2.46(1 − α)0.35, dα⁄dt = 10−2.19(1 − α)0.79, dα⁄dt = 10−1.76(1 − α)1.32, dα⁄dt = 10−1.86(1 − α)0.46, and dα⁄dt = 10−2.02(1 − α)0.70, respectively. Additionally, molecular dynamics (MD) simulations investigated the intermolecular interactions of the HMX/cyclopentanone cocrystallization process, demonstrating a transformation of HMX from β- to α-conformation within the cyclopentanone environment. Theoretical calculations performed at the ωB97XD/6-311G(d,p) level affirmed that α-HMX exhibited stronger binding affinity toward cyclopentanone compared to β-HMX, corroborating experimental findings. A comprehensive understanding of the dissolution behavior of HMX in cyclopentanone holds significant implications for crystal growth methodologies and cocrystallization processes. Such insights are pivotal for optimizing HMX dissolution processes and offer valuable perspectives for developing and designing advanced energetic materials. Full article
(This article belongs to the Special Issue Co-Crystals and Polymorphic Transition in Energetic Materials)
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13 pages, 6405 KiB  
Article
Thermal Decomposition and Solidification Characteristics of BFFO
by Yiming Luo, Ronghui Ju, Bingbo Li, Junjiong Meng and Xuanjun Wang
Crystals 2023, 13(5), 802; https://doi.org/10.3390/cryst13050802 - 10 May 2023
Cited by 2 | Viewed by 1714
Abstract
A novel energetic material, Bifurazano [3,4-b: 3′,4′-f] furoxano [3″,4″-d] oxacyclo-heptatriene (BFFO), has been investigated regarding two aspects, namely its thermal decomposition and solidification characteristics. The DSC curves indicate that the peak temperature of BFFO decomposition process is 271.1 °C under the static pressure [...] Read more.
A novel energetic material, Bifurazano [3,4-b: 3′,4′-f] furoxano [3″,4″-d] oxacyclo-heptatriene (BFFO), has been investigated regarding two aspects, namely its thermal decomposition and solidification characteristics. The DSC curves indicate that the peak temperature of BFFO decomposition process is 271.1 °C under the static pressure of 2 MPa and the volatility of BFFO at 120 °C is significantly lower than that of TNT, DNAN and DNTF. The solidification curve indicates that the solidification of BFFO is a basic linear uniform solidification process, which is obviously different from that of TNT, DNAN and DNTF. In addition, the facet of BFFO appears much smoother and fewer defects are observed in the solidified body after solidification via CT and SEM. The reduction in solidification defects also further improves the mechanical properties of BFFO, with significant improvements in compressive and tensile strength compared to DNTF, DNAN and TNT. In summary, BFFO is a potential melt-cast carrier explosive with excellent thermal stability, solidification characteristics and mechanical properties. Full article
(This article belongs to the Special Issue Co-Crystals and Polymorphic Transition in Energetic Materials)
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11 pages, 2285 KiB  
Article
Simulation Investigation on Thermal Characteristics of Thermal Battery Activation Process Based on COMSOL
by Yanli Zhu, Kai Li, Erwei Kang, Ting Quan, Ting Sun, Jing Luo and Shengnan Zhao
Crystals 2023, 13(4), 641; https://doi.org/10.3390/cryst13040641 - 9 Apr 2023
Cited by 7 | Viewed by 2919
Abstract
Current thermal simulation methods are not suitable for small-size fast-activation thermal batteries, so this paper provides an improved simulation method to calculate thermal cell temperature changes using the COMSOL platform. A two-dimensional axisymmetric model of thermal batteries has been established, considering the actual [...] Read more.
Current thermal simulation methods are not suitable for small-size fast-activation thermal batteries, so this paper provides an improved simulation method to calculate thermal cell temperature changes using the COMSOL platform. A two-dimensional axisymmetric model of thermal batteries has been established, considering the actual heat release situation and the mobile heat source of thermal batteries. Based on it, the temperature change and electrolyte melting of thermal batteries under high-temperature conditions (50 °C) have been simulated, in which the temperature change law, thermal characteristics, and electrolyte melting characteristics have been analyzed in depth. The results show that the additional heating flakes and insulation design above and below the stack can effectively reduce heat loss. Most of the melting heat of the electrolyte flows in from the negative side. In addition, the thermal battery activation time has been calculated to be 91.2 ms at the moment when all the thermal battery electrolyte sheets begin to melt, and the absolute error was within 10% compared with the experimental results, indicating that the simulation model has high accuracy and can effectively broaden the simulation area of thermal batteries. Full article
(This article belongs to the Special Issue Co-Crystals and Polymorphic Transition in Energetic Materials)
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Review

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9 pages, 2315 KiB  
Review
Recent Advances in Polydopamine for Surface Modification and Enhancement of Energetic Materials: A Mini-Review
by Ziquan Qin, Dapeng Li, Yapeng Ou, Sijia Du, Qingjie Jiao, Jiwu Peng and Ping Liu
Crystals 2023, 13(6), 976; https://doi.org/10.3390/cryst13060976 - 19 Jun 2023
Cited by 5 | Viewed by 3923
Abstract
Polydopamine (PDA), inspired by the adhesive mussel foot proteins, is widely applied in chemical, biological, medical, and material science due to its unique surface coating capability and abundant active sites. Energetic materials (EMs) play an essential role in both military and civilian fields [...] Read more.
Polydopamine (PDA), inspired by the adhesive mussel foot proteins, is widely applied in chemical, biological, medical, and material science due to its unique surface coating capability and abundant active sites. Energetic materials (EMs) play an essential role in both military and civilian fields as a chemical energy source. Recently, PDA was introduced into EMs for the modification of crystal phase stability and the interfacial bonding effect, and, as a result, to enhance the mechanical, thermal, and safety performances. This mini-review summarizes the representative works in PDA modified EMs from three perspectives. Before that, the self-polymerization mechanisms of dopamine and the methods accelerating this process are briefly presented for consideration of researchers in this field. The future directions and remaining issues of PDA in this field are also discussed at last in this mini-review. Full article
(This article belongs to the Special Issue Co-Crystals and Polymorphic Transition in Energetic Materials)
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