Evidence map›Paper›PMID 40884603›Full record

ArticleJournal of molecular modeling2025

Predicting the detonation properties of energetic materials through phonons.

Si-Jia Lei, Wen-Shuo Yuan, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu

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Article in Journal of molecular modeling, 2025. 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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0citing papers in PubMed
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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Si-Jia LeiBond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
Wen-Shuo YuanBond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China. wenshuoyuan@my.swjtu.edu.cn.
Fu-Sheng LiuBond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
Zheng-Tang LiuState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
Qi-Jun LiuBond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China. qijunliu@home.swjtu.edu.cn.

Funding

Fundamental Research Funds for the Central Universities,China 2682024GF019
6 · The paper itself

Abstract

contextUnderstanding the microscopic mechanisms underlying the detonation behavior of energetic materials is crucial for the development of safer and more efficient explosives. In this work, we employ first-principles calculations to optimize the molecular geometries of eight energetic compounds and analyze their phonon characteristics, including the number of molecular vibration modes in the doorway region (j) and the frequency gap (∆w). A new parameter, the phonon energy transfer rate, is defined and found to exhibit a strong linear correlation with detonation velocity (R

methodsAll calculations are performed using the CASTEP code based on density functional theory (DFT), employing the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA) and Grimme's DFT-D dispersion correction. Norm-conserving pseudopotentials are used.

Indexed as

Detonation velocityEnergetic materialsEnergy transfer ratePhonons

Identifiers

PMID40884603

What OpenQuestion holds

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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.