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Ammonia Synthesis at Low Pressure
Published on: August 23, 2017
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Exploring the Mechanism of Ammonium Dinitramide Synthesis through DFT Calculations
Letícia M S V Queiroz1, Gabriel F S Fernandes1, Josiane R C Silva1
1Department of Chemistry, Aeronautics Institute of Technology (ITA), 12228-900 São José dos Campos, SP, Brazil.
ACS Omega
|September 22, 2025
Summary
This study investigates the synthesis of ammonium dinitramide (ADN), a potential propellant ingredient. Computational methods reveal preferential pathways for forming key intermediates, aiding ADN production.
Area of Science:
- Computational Chemistry
- Materials Science
- Chemical Engineering
Background:
- Ammonium dinitramide (ADN) is a halogen-free alternative to ammonium perchlorate (AP) in propellants.
- ADN offers superior energetic properties.
- The synthesis mechanism of ADN requires further elucidation.
Purpose of the Study:
- To explore gas-phase and solvent-influenced submechanisms of ADN synthesis.
- To identify preferential reaction pathways for ADN formation.
- To computationally determine thermochemical properties of reaction intermediates.
Main Methods:
- Density Functional Theory (DFT) calculations.
- Investigation of gas-phase reaction pathways.
- Modeling of implicit solvent effects using the Polarizable Continuum Model (PCM).
Main Results:
- Five accessible pathways were identified for gas-phase ADN synthesis.
- Three accessible pathways were identified under implicit solvent conditions.
- Two common pathways were found to be preferential, facilitating nitramide and dinitramidic acid (HDN) formation.
Conclusions:
- The study elucidates key reaction pathways for ADN synthesis.
- Preferential pathways identified can guide optimized synthesis strategies.
- Understanding these mechanisms is crucial for developing ADN-based propellants.
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