Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study.

@article{Wilson1997AdsorptionAS,
  title={Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study.},
  author={Michael A. Wilson and Andrew Pohorille},
  journal={The journal of physical chemistry. B},
  year={1997},
  volume={101 16},
  pages={3130-5}
}
The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the… CONTINUE READING

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