Computational Investigation on Interactions Between Some Munitions Compounds and Humic Substances

Abstract

Humic acid substances (HAs) in natural soil and sediment environments effect the retention and degradation of insensitive munitions compounds and legacy high explosives (MCs): DNAN, DNi- NH4 , nMNA, NQ, NTO (neutral and anionic forms), TNT, and RDX.A humic acid model compound has been considered using molecular dynamics, thermodynamic integration, and density functional theory to characterize the munition binding ability, ionization potential, and electron affinity compared to that in the water solution. Humic acids bind most compounds and act as both a sink and source for electrons. Ionization potentials suggest HAs are more susceptible to oxidation than the MCs studied. The electron affinity of HAs are very conformation-dependent and spans the same range as the munition compounds. When HAs and MCs are complexed the HAs tend to radicalize first thus buffering MCs against reductive as well as oxidative attacks.

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Document Details

Document Type
Technical Report
Publication Date
Feb 17, 2021
Accession Number
AD1123015

Entities

People

  • Manoj K Shukla
  • Timothy C Schutt

Organizations

  • Engineer Research and Development Center

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Carboxylic Acids
  • Chemical Synthesis
  • Chemistry
  • Computational Science
  • Density Functional Theory
  • Electrons
  • Engineers
  • Environment
  • Explosives
  • High Explosives
  • Humic Acid
  • Insensitive Explosives
  • Ionization Potentials
  • Materials Laboratories
  • Materials Science
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Organic Chemistry
  • Physical Chemistry
  • Simulations

Readers

  • Agricultural Chemistry/Soil Science
  • Molecular and Cellular Biochemistry
  • Plasma Physics.

Technology Areas

  • Microelectronics