Quantum Molecular Dynamics Simulation of Hypergolic Reactions Between an Energetic Ionic Liquid and Nitric Acid

Abstract

Recently, Energetic Ionic Liquids (EILs) have emerged as potential alternative hypergolic propellants to replace toxic monomethyl hydrazine (MMH). Ionic liquids have no appreciable vapor pressures, are safe to handle and can be tailored to have desired properties. One challenge is to design EILs with short ignition delays. In this paper, we report density functional tight binding molecular dynamics simulations (DFTB-MD) to study initial stages of hypergolic reaction between an EIL and nitric acid. Calculations were performed at various temperatures, and reaction mechanisms were identified. The reaction products, such as H2O, HNCO and CO2, predicted by DFTB-MD simulations are in agreement with the recent experiments by AFRL. These simulations predict that the reaction mechanism is very complex and it changes with temperature.

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 2010
Accession Number
ADA522002

Entities

People

  • Debasis Sengupta
  • J. V. Cole

Tags

Communities of Interest

  • Materials and Manufacturing Processes
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Computational Science
  • Density Functional Theory
  • Dynamics
  • First Principles Calculations
  • Ignition
  • Ignition Lag
  • Ionic Liquids
  • Molecular Dynamics
  • Nitric Acid
  • Propellants
  • Reaction Mechanisms
  • Simulations
  • Vapor Pressure

Readers

  • Combustion science or combustion engineering.
  • Quantum Chemistry
  • Rocket Propulsion.

Technology Areas

  • Quantum Computing