Crystal Morphology Modification of 5, 5′‐Bisthiazole‐1,1′‐ dioxyhydroxyammonium Salt

Xu, Xin; Chen, Dong; Li, Hongzhen; Xu, Run; Zhao, Haixia

doi:10.1002/slct.201904492

Cited by 8 publications

(5 citation statements)

References 43 publications

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“…1,1’-dihydroxy-5,5’-tetrazolium dihydroxyamine salt (TKX-50) is a novel high-energy-density compound and one of the most promising third-generation energetic materials. As one of the important properties of explosives, the crystal morphology of TKX-50 has been extensively studied from theoretical simulation [ 62 ] to experiment [ 63 ] and from single component crystal [ 64 ] to co-crystal [ 65 ]. Industrial grade TKX-50 has many shortcomings, such as irregular crystal morphology, small particle size, large aspect ratio, and low intramolecular oxygen content [ 66 ], which affects its application in mixed explosives and propellants.…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Investigation of External Electric-Field-Induced Crystallization of TKX-50 from Solution by Finite-Temperature String with Order Parameters as Collective Variables for Ionic Crystals

Ren,

Wang,

Zhang

et al. 2024

Molecules

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External electric fields are an effective tool to induce phase transformations. The crystallization of ionic crystals from solution is a common phase transformation. However, understanding of mechanisms is poor at the molecular level. In this work, we carried out an experimental and theoretical investigation of the external electric-field-induced crystallization of TKX-50 from saturated formic acid solution by finite-temperature string (FTS) with order parameters (OPs) as collective variables for ionic crystals. The minimum-free-energy path was sketched by the string method in collective variables. The results show that the K-means clustering algorithm based on Euclidean distance and density weights can be used for enhanced sampling of the OPs in external electric-field-induced crystallization of ionic crystal from solution, which improves the conventional FTS. The crystallization from solution is a process of surface-mediated nucleation. The external electric field can accelerate the evolution of the string and decrease the difference in the potential of mean forces between the crystal and the transition state. Due to the significant change in OPs induced by the external electric field in nucleation, the crystalline quality was enhanced, which explains the experimental results that the external electric field enhanced the density, detonation velocity, and detonation pressure of TKX-50. This work provides an effective way to explore the crystallization of ionic crystals from solution at the molecular level, and it is useful for improving the properties of ionic crystal explosives by using external electric fields.

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Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Investigation of External Electric-Field-Induced Crystallization of TKX-50 from Solution by Finite-Temperature String with Order Parameters as Collective Variables for Ionic Crystals

Ren,

Wang,

Zhang

et al. 2024

Molecules

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“…In recent years, the application of morphology prediction models, such as the MAE models, ,− growth mechanistic model, , and dynamic Monte Carlo simulation method, has become increasing popular. Morphology prediction models have been also widely applied in energetic crystals grown under various conditions, such as vacuum, solvents, and additives, with effects of temperature, volume ratio of mixed solvents, supersaturation, and other conditions covered. − Also, this research revealed the growth mechanism of energetic crystals at the microscopic level, which presented theoretical guidance for morphology control. Meanwhile, valid force fields are important for the specified energetic compounds.…”

Section: Application Of Morphology Prediction Methods In Energetic Cr...mentioning

confidence: 99%

Morphology Prediction Methods and Their Applications in Energetic Crystals

Li,

Xue,

Wang

et al. 2023

Crystal Growth & Design

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Crystal morphology can significantly impact rheological, machining, and loading properties of materials and additionally the energy and safety of energetic materials. With the development of computation technology and the increasing requirement of shape-tailored energetic crystals, a high-efficiency morphology prediction method is highly desired. Thus, a timely summary of existing crystal morphology prediction models at the microscopic level and their applications to energetic compounds is implemented in this article to set a basis for comparing their advantages and disadvantages and establishing more accurate ones. In general, these models take into account more structural and thermodynamic factors with fewer or even no kinetic factors, resulting in more or less deviation from experimental observation. Therefore, more accurate morphology prediction models are expected to be constructed in the future, in terms of both macroscopic crystallization conditions and microscopic structures as well as big data.

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“…The morphological dominance surfaces of TKX-50 are summarized as (0 2 0), (1 0 0), (0 1 1), (1 1 0), (1 1 −1) and (1 2 −1). After that, Zhao et al 62 calculated the crystal morphology of TKX-50 in a vacuum using the acoustic emission model and finally determined that the most important part of TKX-50 is the (0 2 0) crystal face (Table 6), which accounts for 48.145% of the total customized surface area. Therefore, the mechanical properties of the (0 2 0) crystal face hold significant importance and serve as a crucial foundation for future explorations into the mechanical behavior of TKX-50.…”

Section: Mechanical Properties Of Tkx-50mentioning

confidence: 99%

An Overview on Synthesis, Explosion, Catalysis, Modification, and Application of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate (TKX-50)

Liu,

Chen,

Yang

et al. 2024

Chem. Mater.

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Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) is a new type of nitrogen-rich ionic salt in the field of energetic materials (EMs), which has beneficial application prospects in military, aerospace, and civilian blasting fields. TKX-50 has the characteristics of easy synthesis, high energy, low sensitivity and toxicity, and good comprehensive performance and is expected to replace the traditional EMs. However, in recent years, although the physicochemical properties and application of TKX-50 have been increasing, there are no relevant comprehensive in-depth reports to discuss the existing problems and countermeasures of TKX-50. Based on the current research progress of TKX-50, this review gives a detailed overview of the synthesis, chemical and physical properties, explosive performance, safety performance, thermal decomposition behavior, catalytic modification, composite modification, and applications of TKX-50. Moreover, we summarize the application advantages and existing problems of TKX-50 and provide a prospective on the development direction and research focus in the future.

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Crystal Morphology Modification of 5, 5′‐Bisthiazole‐1,1′‐ dioxyhydroxyammonium Salt

Cited by 8 publications

References 43 publications

Experimental and Theoretical Investigation of External Electric-Field-Induced Crystallization of TKX-50 from Solution by Finite-Temperature String with Order Parameters as Collective Variables for Ionic Crystals

Experimental and Theoretical Investigation of External Electric-Field-Induced Crystallization of TKX-50 from Solution by Finite-Temperature String with Order Parameters as Collective Variables for Ionic Crystals

Morphology Prediction Methods and Their Applications in Energetic Crystals

An Overview on Synthesis, Explosion, Catalysis, Modification, and Application of Dihydroxylammonium 5,5′-Bistetrazole-1,1′-diolate (TKX-50)

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