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Predicting the impact of aqueous ions on fate and transport of munition compounds
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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⁺.
Title: Predicting the impact of aqueous ions on fate and transport of munition compounds
Description:
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⁺.
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