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Title: Predicting the impact of aqueous ions on fate and transport of munition compounds
Authors: Schutt, Timothy C.
Shukla, Manoj K.
Keywords: Explosives, Military--Residues
Military--Environmental aspects
Publisher: Environmental Laboratory (U.S.)
Engineer Research and Development Center (U.S.)
Series/Report no.: Miscellaneous Paper (Engineer Research and Development Center (U.S.)) ; no. ERDC/EL MP-21-5
Is Version Of: Schutt, Timothy C., and Manoj K. Shukla. "Predicting the Impact of Aqueous Ions on Fate and Transport of Munition Compounds in the Environment." The Journal of Physical Chemistry A 123, no. 23 (2019): 4973-4979.
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 SO₄²⁻, Cl⁻ ≫ HCO₃⁻, Na⁺, Mg²⁺ > Ca²⁺, K⁺, and NH₄⁺.
Description: Miscellaneous Paper
Gov't Doc #: ERDC/EL MP-21-5
Rights: Approved for Public Release; Distribution is Unlimited
Size: 12 pages / 1.2 MB
Types of Materials: PDF/A
Appears in Collections:Miscellaneous Paper

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