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 Concept Videos

SN2 Reaction: Kinetics02:14

SN2 Reaction: Kinetics

8.3K
Kinetic Studies and Significance
In a chemical reaction, a relationship exists between the concentration of reactants and the rate at which the reaction proceeds. The study to measure this relationship is known as the kinetics of a chemical reaction. Kinetic studies are used to deduce the rate law of a chemical reaction, which provides information about the species involved during the transition state of the rate-determining step. Thus, kinetic studies help to derive the mechanism of a...
8.3K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.0K
Molecular Orbital Energy Diagrams
19.0K
Electron Affinity03:07

Electron Affinity

35.3K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.3K
Intermolecular Forces03:13

Intermolecular Forces

58.0K
Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
58.0K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

34.2K
VSEPR Theory for Determination of Electron Pair Geometries
34.2K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.8K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.8K

You might also read

Related Articles

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

Sort by
Same author

Mechanical Ventilation-Associated Changes in Hippocampal Electroencephalogram: A Cross-Species Study in Humans and Rats.

CNS neuroscience & therapeutics·2026
Same author

Knockout of acod1 promotes liver regeneration after hepatectomy by promoting fatty acid mobilization.

Biochemical and biophysical research communications·2026
Same author

Rapid Starch Particle Sizing by YOLOv8n.

Current research in food science·2026
Same author

Acupuncture promotes post-stroke angiogenesis and neuroprotection through regulation of the DLL4/Notch1 signaling pathway.

Histology and histopathology·2026
Same author

Cucurbituril-based anion-conducting membranes with supramolecular nanopores.

Nature·2026
Same author

The overlooked promotion of electricity generation by electrochemically active bacteria using chitosan.

Talanta·2026

Related Experiment Video

Updated: Jun 16, 2025

Research and Development of High-performance Explosives
10:33

Research and Development of High-performance Explosives

Published on: February 20, 2016

17.5K

Theoretical study of potential energetic material CL-20/DNAN eutectic explosive based on molecular dynamics method.

Jihang Du1, Baoguo Wang2, Yafang Chen1

  • 1School of Environmental and Safety Engineering, North University of China, Taiyuan, 030051, China.

Journal of Molecular Modeling
|August 19, 2024
PubMed
Summary

Researchers explored hexanitrohexaazaisowurtzitane (CL-20)/2,4-dinitroanisole (DNAN) eutectics. A 4:6 molar ratio showed maximal attachment force, indicating a new insensitive high-energy material with intermediate reactivity and excellent mechanical properties.

Keywords:
CL-20Co-crystal explosiveDNANMolecular dynamics

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Preparation and Reactivity of Gasless Nanostructured Energetic Materials
09:50

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Published on: April 2, 2015

10.2K

Related Experiment Videos

Last Updated: Jun 16, 2025

Research and Development of High-performance Explosives
10:33

Research and Development of High-performance Explosives

Published on: February 20, 2016

17.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.1K
Preparation and Reactivity of Gasless Nanostructured Energetic Materials
09:50

Preparation and Reactivity of Gasless Nanostructured Energetic Materials

Published on: April 2, 2015

10.2K

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Energetic Materials

Background:

  • Investigated the eutectic formation of hexanitrohexaazaisowurtzitane (CL-20) and 2,4-dinitroanisole (DNAN) for high-energy material modification.
  • Explored molar ratios from 9:1 to 1:9, analyzing molecular interactions, forces, and physical characteristics.
  • Examined electrostatic charge distribution, revealing stronger intermolecular interactions between CL-20 and DNAN than within self-associated particles.

Purpose of the Study:

  • To determine the optimal conditions for CL-20/DNAN eutectic formation.
  • To predict the explosion features and byproducts of CL-20, DNAN, and their eutectic mixtures.
  • To characterize the properties of the resulting eutectic explosive.

Main Methods:

  • Employed density functional theory and molecular dynamics (MD) simulations using Materials Studio.
  • Conducted 2-ns MD simulations with a 1 fs time step in an isothermal-isobaric (NPT) ensemble at 295 K using the COMPASS force field.
  • Utilized EXPLO-5 software to predict detonation characteristics and products.

Main Results:

  • Maximal attachment force observed at a 4:6 molar ratio (CL-20:DNAN), indicating high eutectic formation likelihood driven by electrostatic and van der Waals forces.
  • The CL-20/DNAN eutectic (4:6 ratio) exhibited intermediate reactivity and superior mechanical properties compared to individual components.
  • Detonation performance of the 4:6 eutectic was between that of pure CL-20 and DNAN.

Conclusions:

  • The study confirms the plausibility of CL-20/DNAN eutectic formation, particularly at a 4:6 molar ratio.
  • The identified eutectic represents a novel insensitive high-energy material with balanced reactivity and mechanical stability.
  • Computational methods provide a reliable pathway for designing and predicting properties of new energetic material formulations.