Molecular modeling of organophosphorous agents and their aqueous solutions.

  title={Molecular modeling of organophosphorous agents and their aqueous solutions.},
  author={Aleksey Vishnyakov and Gennady Y Gor and Ming-Tsung Lee and Alexander V Neimark},
  journal={The journal of physical chemistry. A},
  volume={115 20},
Using molecular dynamics simulations, we modeled solvation and diffusion in aqueous solutions of organophosphorous compounds, including nerve G-agents sarin and soman (methylphosphonofluoridates) and their common simulants DMMP (dimethyl methylphosphonate) and DIFP (diisopropyl fluorophosphate). The aqueous solutions of the organophosphorous compounds were found to display complex molecular scale structures and dynamic properties due to competing interactions between strongly hydrophobic and… CONTINUE READING


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Partial vapour pressures and activity coe ffi cients of GB and GD in aqueous solution

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