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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Molecular dynamic simulations on TKX-50/RDX cocrystal.

Shuling Xiong1, Shusen Chen1, Shaohua Jin1

  • 1School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, China.

Journal of Molecular Graphics & Modelling
|April 23, 2017
PubMed
Summary

Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) cocrystals with cyclotrimethylenetrinitramine (RDX) enhance RDX stability and mechanical properties. This TKX-50/RDX cocrystal reduces sensitivity, expanding applications for energetic materials.

Keywords:
CocrystalMolecular dynamics simulationsRDXTKX-50

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Energetic Materials

Background:

  • Cyclotrimethylenetrinitramine (RDX) is a widely used energetic material.
  • Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a novel energetic material with superior properties.
  • Investigating cocrystal formation is key to improving energetic material performance.

Purpose of the Study:

  • To construct and simulate TKX-50 and RDX supercell models and a TKX-50/RDX cocrystal model.
  • To evaluate the impact of cocrystallization on the sensitivity, stability, and mechanical properties of RDX.
  • To explore the potential of TKX-50/RDX cocrystals for advanced energetic material applications.

Main Methods:

  • Molecular dynamics (MD) simulations were employed to model TKX-50, RDX, and their cocrystal.
  • Key properties including maximum trigger bond length, binding energy, radial distribution function, cohesive energy density, and mechanical properties were simulated.
  • Simulations were conducted at various temperatures using equilibrium structures.

Main Results:

  • The TKX-50/RDX cocrystal exhibits hydrogen bond and van der Waals force interactions, primarily between TKX-50's hydrogen and RDX's oxygen or nitrogen atoms.
  • Cocrystallization significantly reduces the sensitivity and enhances the thermodynamic stability of RDX.
  • The TKX-50/RDX cocrystal demonstrates improved mechanical properties compared to pure TKX-50 and RDX.

Conclusions:

  • TKX-50/RDX cocrystal formation offers a promising strategy to improve the performance of RDX.
  • The enhanced stability and reduced sensitivity of the cocrystal expand its potential applications in explosives.
  • This research highlights the benefits of cocrystallization for tailoring energetic material characteristics.