Microscopic Mechanism of Impact Sensitivity in Typical Energetic Materials: From Electronic Structure to Vibration Characteristics.

Yuge Xiang, Jian Zhong, Ya Guo, Zhicheng Guo, Bo Jin

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Article in International journal of molecular sciences, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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5 · Who and what money

Authors and funding

5 authors.

Yuge XiangSchool of National Defense, Southwest University of Science and Technology, Mianyang 621010, China.

Jian ZhongSchool of National Defense, Southwest University of Science and Technology, Mianyang 621010, China.

Ya GuoInstitute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621999, China.

Zhicheng GuoSchool of National Defense, Southwest University of Science and Technology, Mianyang 621010, China.

Bo JinState Key Laboratory of Environmental-Friendly Energy Materials, Southwest University of Science and Technology, Mianyang 621010, China.

Funding

Southwest University of Science and Technology 24zh9101

6 · The paper itself

Abstract

Energetic materials are widely used in many fields and their safety is of great concern, while the factors affecting impact sensitivity and the mechanisms of chemical bond breaking and energy transfer are still unclear. In this study, first-principles calculations were employed to elucidate the electronic and vibrational characteristics of TATB and LLM-105. Both materials are indirect semiconductors. However, LLM-105 exhibits a markedly smaller band gap and more localized nitro-antibonding conduction states, suggesting enhanced electronic excitability and potential trigger-bond activation. Phonon analysis reveals dense nitro-dominated vibrational modes in the doorway frequency region (200-700 cm

Indexed as

ElectronsEnergy TransferHydrogen BondingPhononsSemiconductorsVibrationenergetic materialsfirst-principle methodLLM-105TATB

Identifiers

PMID41977147

DOI10.3390/ijms27072955

PMCPMC13072987

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.