Molecular dynamics simulations of aqueous solutions of ethanolamines.

  title={Molecular dynamics simulations of aqueous solutions of ethanolamines.},
  author={Roberto L{\'o}pez-Rend{\'o}n and Marco Aurelio Rodriguez Mora and J. L. Alejandre and Mark E. Tuckerman},
  journal={The journal of physical chemistry. B},
  volume={110 30},
We report on molecular dynamics simulations performed at constant temperature and pressure to study ethanolamines as pure components and in aqueous solutions. A new geometric integration algorithm that preserves the correct phase space volume is employed to study molecules having up to three ethanol chains. The most stable geometry, rotational barriers, and atomic charges were obtained by ab initio calculations in the gas phase. The calculated dipole moments agree well with available… CONTINUE READING