Prediction of Environmental Impact of High-Energy Materials With Atomistic Computer Simulations
作者： Jeffrey J Potoff , Nandhini Sokkalingam , Stephen W Maloney , Veera M Boddu , Joyce C Baird
DOI:
关键词: Forensic engineering 、 Vapor pressure 、 Lattice (order) 、 Materials science 、 Partition coefficient 、 TATB 、 Thermodynamics 、 Henry's law 、 Boiling point 、 Molecular dynamics 、 Vaporization
摘要: Abstract : This work used atomistic MD simulations to predict environmental impact of six energetic materials, 2,4-dinitroanisole (DNAN), N-methyl-p-nitroaniline (MNA), 3,5-dinitropyrazole (DNP), 3-nitro-1,2,4-triazol-5-one (NTO), 1-methyl-2,4,5-trinitroimidazole (MTNI) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Molecular models developed for these compounds were determine octanol-water partition coefficient (log Kow) Henry s law constant H). Log Kow was predicted DNAN MNA within 0.1 log units experiment, while H 1.0 units. For the remaining four compounds, no experimental data exist comparison. Predicted values suggest that have potential cause groundwater contamination. Depending on coefficients, appropriate treatment methodologies can be chosen each contaminant interest. In addition a variety thermophysical properties predicted, including vapor-liquid co-existence curves, critical points, vapor pressure, heats vaporization, crystal lattice parameters, solid density. The density parameters all materials in close agreement with data. Overall, results empirical force fields, combined molecular dynamics simulations, provide an accurate methodology predicting relevant descriptors fate materials.
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