Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

HMX/NMP cocrystal explosive: first-principles calculations.

Yi-Hua Du1, Fu-Sheng Liu2, Qi-Jun Liu2

  • 1School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Southwest Jiaotong University, Ministry of Education of China, Chengdu, Sichuan, 610031, People's Republic of China. NikkyDYH@my.swjtu.edu.cn.

Journal of Molecular Modeling
|August 18, 2021
PubMed
Summary

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu<sub>3</sub>TeO<sub>6</sub>.

Journal of molecular modeling·2021
Same author

Increased early activation of CD56dimCD16dim/- natural killer cells in immunological non-responders correlates with CD4+ T-cell recovery.

Chinese medical journal·2020
Same author

In situ experimental measurement of mercury by combining PGNAA and characteristic X-ray fluorescence.

Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine·2020
Same author

Tris (1,3-dichloro-2-propyl) phosphate exposure disrupts the gut microbiome and its associated metabolites in mice.

Environment international·2020
Same author

Genome Resource of <i>Sphingomonas carotinifaciens</i> L9-754<sup>T</sup>, an Endophyte Isolated From Leaf Tissues of <i>Jatropha curcas</i>.

Plant disease·2020
Same author

Heterozygous <i>PGM3</i> Variants Are Associated With Idiopathic Focal Epilepsy With Incomplete Penetrance.

Frontiers in genetics·2020
This summary is machine-generated.

This study reveals that HMX/NMP cocrystals have a direct band gap and weak intermolecular interactions, primarily due to C-H…O hydrogen bonds, leading to low sensitivity.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • High-energy materials like HMX are often co-crystallized to improve safety and performance.
  • Understanding intermolecular interactions is crucial for designing insensitive energetic materials.

Purpose of the Study:

  • To investigate the electronic structure and intermolecular interactions in HMX/NMP cocrystals.
  • To elucidate the relationship between crystal structure, electronic properties, and low sensitivity.

Main Methods:

  • First-principles calculations were employed.
  • Analysis included band structure, total density of states (DOS), and atomic orbit projected DOS.

Main Results:

  • HMX/NMP cocrystal exhibits a direct band gap.
Keywords:
Electronic propertiesFirst-principles calculationsHMX/NMPIntermolecular interactions

Related Experiment Videos

  • Weak intermolecular interactions, including C-H…O hydrogen bonds, were identified.
  • Charge transfer from H to O atoms was observed via DOS analysis.
  • The C-H…O-N hydrogen bond is stronger than C-H…O-C.

    • Conclusions:

    • The electronic structure and specific intermolecular interactions, particularly C-H…O hydrogen bonds, contribute to the low sensitivity of HMX/NMP cocrystals.
    • The arrangement of molecules, governed by these interactions, is key to the cocrystal's stability.