Thermal behaviors of LLM-105: a brief review

Qian, Yu; Zhao, Chuande; Li, Jinshan

doi:10.1007/s10973-022-11553-8

Cited by 10 publications

(2 citation statements)

References 44 publications

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“…Zong等 [17] 结合高压下LLM-105 的拉曼光谱, 观察到其振动频谱在30 GPa时出现不规则变化, 从而预测LLM-105在30 GPa处存在结构相变. 最近, Yuan等 [18] 料很难在宽温度范围内可靠使用 [19] . 实验上通常使用X射线衍射技术测得不同温度下的晶格参数, 进而拟合晶格参数与温度的函数以获得各个轴向以及体积的线性热膨胀系数 [9,11,20] .…”

Section: Llm-105拉曼振动峰的消失和频移的不连续变化unclassified

Intermolecular interactions and thermodynamic properties of LLM-105

Fan,

Gao,

Wang

et al. 2024

Acta Phys. Sin.

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2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a typical high-energy and low-sensitivity energetic material (EM), which has excellent detonation performance and thermal stability. Based on quasi-harmonic approximation, the dispersion corrected density functional theory was used to study the intermolecular interactions and thermodynamic properties of energetic LLM-105 crystal. By introducing the zero-point energy and temperature effect corrections, PBE-D3 dispersion correction scheme could significantly improve the calculation accuracy of structural parameters at experimental temperature (294 K). The temperature dependent lattice parameters and thermal expansion coefficients exhibit strong anisotropy, especially the thermal expansivity in b-axis orientation (intermolecular layers) is much higher than that in the ac plane (intramolecular layers). Through Hirshfeld surface and fingerprint analysis, it was found that the intermolecular interactions of LLM-105 are mainly O···H hydrogen bonding interactions. The change of intermolecular interactions would result in the rotation of nitro group, which could contribute to form new hydrogen-bonding interaction pattern. Mulliken population analysis shows that the bond order of C−NO2 bond is more sensitive to the change of temperature, which may be the trigger bond for the high-temperature decomposition reaction of LLM-105. The fundamental thermodynamic properties of EMs can not only provide key parameters for mesoscopic or macroscopic thermodynamic simulations, but also gain theoretical insights into the temperature effects of EMs. Specific heat capacity reflects the amount of heat to be supplied to heat the matter and it is important to the risk assessment of EMs during storage or when exposed to external thermal stimuli. Herein, the basic thermodynamic parameters, such as heat capacity, entropy, bulk modulus and elastic constants under different conditions are predicted. Among them, the calculated heat capacity and entropy describe the nonlinear behaviors within the temperature range of 0−500 K, and the calculated isobaric heat capacity Cp(T) is in good agreement with the available experimental measurements. The elasticity of materials describes the macroscopic response of crystals to external forces, and the bulk modulus B0 of molecular crystals can be determined through the equation of state, which is an important parameter for evaluating material stiffness. The bulk modulus under adiabatic conditions is in reasonable agreement with experimental values, and the evolution of bulk modulus with temperature reflects the softening behaviors of LLM-105 at temperature. Furthermore, the complete set of second-order elastic constants (SOECs) of LLM-105 is calculated and 13 independent SOECs (C11, C12, C13, C15, C22, C23, C25, C33, C35, C44, C46, C55, C66) are predicted. With the increasing temperature, all elastic constants gradually decrease due to the weaken of intermolecular interactions of LLM-105. Overall, these results would fundamentally provide a deep understanding of temperature effects and serve as a reference for the experimental measurement of the thermodynamic parameters of EMs.

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Section: Llm-105拉曼振动峰的消失和频移的不连续变化unclassified

Intermolecular interactions and thermodynamic properties of LLM-105

Fan,

Gao,

Wang

et al. 2024

Acta Phys. Sin.

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“…2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) has garnered significant attention for its high thermal stability and insensitivity to friction, shock, impact, and electrical spark [16][17][18][19]. As a result of these properties, it is considered as a promising alternative to 2, 4, 6-triamino-1, 3, 5-trinitrobenzene (TATB) for use as an insensitive detonator or main charge.…”

Section: Introductionmentioning

confidence: 99%

Construction of Energetic Complexes Based on LLM-105 and Transition Metal Cations (Ni, Co, Mn, and Cu)

Xiao,

Huang,

Guo

et al. 2023

Crystals

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Energetic complexes represent a crucial research direction for the design and synthesis of novel energetic materials. In this work, 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105), a significant explosive compound with exceptional comprehensive properties, was selected as the ligand for coordinating with various metal ions. Four novel energetic complexes, Ni(C4H3N6O5)2·DMF (1), Co(C4H3N6O5)2·2DMF (2), Mn(C4H3N6O5)3·3/2DMF (3), and Cu3(C4H2N6O5)3·3DMF (4) were successfully synthesized, and their crystal structures were identified by a single-crystal X-ray diffraction technique. The structural analyses illustrated that LLM-105 can form either a mononuclear metal complex after the deprotonation of one amino group or a trinuclear metal complex after the deprotonation of two amino groups. Compound 1 exhibits a planar quadrilateral geometry, while both compounds 2 and 3 display distorted octahedral configurations. Compound 4 has three metal centers and exhibits two coordination configurations of distorted tetragonal pyramid geometry and planar quadrilateral geometry. The detonation performances of compounds 1–4 were also theoretically calculated, revealing their favorable explosive properties. These findings emphasize the diverse coordination modes of LLM-105 and the structural variability and adjustability of its complexes, offering valuable insights for regulating both the structure and performance of the LLM-105 complex as well as researching its deprotonation.

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Process safety assessment and thermal stability influence study on activation energy from four series of TNT based high explosives via grey entropy model

Chang

Chen²,

et al. 2023

J Therm Anal Calorim

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Thermal behaviors of LLM-105: a brief review

Cited by 10 publications

References 44 publications

Intermolecular interactions and thermodynamic properties of LLM-105

Intermolecular interactions and thermodynamic properties of LLM-105

Construction of Energetic Complexes Based on LLM-105 and Transition Metal Cations (Ni, Co, Mn, and Cu)

Process safety assessment and thermal stability influence study on activation energy from four series of TNT based high explosives via grey entropy model

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