Prediction of environmental impact of high-energy materials with atomistic computer simulations

@inproceedings{Sokkalingam2010PredictionOE,
  title={Prediction of environmental impact of high-energy materials with atomistic computer simulations},
  author={Nandhini Sokkalingam and Jeffrey J. Potoff and Veera M. Boddu and Stephen W. Maloney and Joyce C. Baird},
  year={2010}
}
In this work, force fields are developed for four compounds categorized by the Army as potential insensitive munitions compounds, which includes, 2,4dinitroanisole (DNAN), N-methyl-p-nitroaniline (MNA), Dinitropyrazole (DNP) and Nitrotriazolone (NTO). These force fields are used to predict pharmacokinetic properties such as octanol-water partition coefficients and Henry's law constants along with other thermophysical properties such as vapor-liquid equilibria, vapor pressure, critical… CONTINUE READING

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