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Nitrous acid is a relatively weak and unstable acid prepared in situ by the reaction of sodium nitrite and cold, dilute hydrochloric acid. In an acidic solution, the nitrous acid undergoes protonation when it loses water to form a nitrosonium ion—an electrophile. Nitrous acid reacts with primary amines to give diazonium salts. The reaction is called diazotization of primary amines.
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Some compounds produce hydroxide ions when dissolved by chemically reacting with water molecules. In all cases, these compounds react only partially and so are classified as weak bases. These types of compounds are also abundant in nature and important commodities in various technologies. For example, global production of the weak base ammonia is typically well over 100 metric tons annually, being widely used as an agricultural fertilizer, a raw material for chemical synthesis of other...
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Nitrous acid and nitric acids are two types of acids containing nitrogen, among which nitrous acid is weaker than nitric acid. Nitrous acid with a pKa value of 3.37 ionizes in water to give a nitrite ion and the hydronium ion.
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Thermal Decomposition Simulations of Hydroxylamine Pentazolate With Deep Neural Network Potential.

Guozhen Sheng1,2, Caimu Wang1,2, Jiao Zhang1,2

  • 1Frontiers Science Center for High Energy Material (MOE), Beijing Institute of Technology, Beijing, China.

Journal of Computational Chemistry
|March 27, 2026
PubMed
Summary

Researchers developed a deep neural network potential (DNNP) model to study hydroxylamine pentazole (NH3OHN5) decomposition. This model revealed a hydrogen transfer initiates decomposition, lowering the ring-opening energy and producing nitrogen, water, and ammonia.

Keywords:
energetic materialsionic saltsmachine learningpentazole

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Limited understanding of microscopic reaction mechanisms in pentazole anion (N5-) salts.
  • Need for accurate simulation methods for energetic materials.

Purpose of the Study:

  • Develop a deep neural network potential (DNNP) model for N5- salts.
  • Investigate the thermal decomposition mechanism of hydroxylamine pentazole (NH3OHN5) using molecular dynamics (MD) simulations.
  • Elucidate atomic-scale reaction pathways and kinetics.

Main Methods:

  • Constructed a high-precision DNNP model using active learning.
  • Calibrated the DNNP model with first-principles data (Density Functional Theory - DFT).
  • Performed large-scale MD simulations to analyze thermal decomposition.

Main Results:

  • DNNP model showed excellent agreement with DFT for energy and atomic forces.
  • Thermal decomposition initiated via a hydrogen transfer reaction.
  • Protonation of N5- reduced ring-opening energy barrier, facilitating decomposition.
  • Predominant decomposition products identified as N2, H2O, and NH3.

Conclusions:

  • Elucidated the decomposition pathways and reaction mechanism of NH3OHN5 at the atomic scale.
  • Demonstrated the capability of DNNP in simulating reaction dynamics of energetic materials.
  • Provided a theoretical foundation for designing high-performance, green energetic materials.