Predicting the Impact of Aqueous Ions on Fate and Transport of Munition Compounds in the Environment

Abstract

A model framework for natural water has been developed using computational chemistry techniques to elucidate the interactions between solvated munition compounds and eight common ions in naturally occurring water sources. The interaction energies, residence times, coordination statistics, and surface preferences of nine munition related compounds with each ion were evaluated. The propensity of these interactions to increase degradation of the munition compound was predicted using accelerated replica QM/MM simulations. The degradation prediction data qualitatively align with previous quantum mechanical studies. The results suggest that primary ions of interest for fate and transport modeling of munition compounds in natural waters may follow the relative importance of SO, Cl HCO, Na, Mg > Ca, K, and NH.

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Document Details

Document Type
Technical Report
Publication Date
May 09, 2019
Accession Number
AD1145085

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

  • Army Corps Of Engineers
  • Chemistry
  • Computational Chemistry
  • Computer Simulations
  • Department Of Defense
  • Energetic Materials
  • Engineers
  • Environment
  • Environmental Security
  • Explosives
  • Insensitive Explosives
  • Materials
  • Materials Laboratories
  • Materials Science
  • Molecular Dynamics
  • Munitions
  • Physical Chemistry

Readers

  • Computational Modeling and Simulation
  • Electrochemical Engineering/ Fuel Cell Technologies
  • Quantum Chemistry

Technology Areas

  • Quantum Computing