Solvent structural contributions to the dissolution process of an apolar solute in water

  • Re M
  • Laria D
  • Fernández-Prini R
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We have examined structural features of aqueous microenvironments in the neighborhood of an apolar solute (Xe atom) using molecular dynamics techniques and the simple point charge model to represent the solvent. A detailed comparative study of equilibrium spatial correlations of the solvent structures in bulk and in the neighborhood of the Xe atom was performed. We have also obtained structural information for water surrounding a cavity spontaneously generated in liquid water. Our results indicate the absence of any significant solvent reorientation following the introduction of an apolar solute in a cavity existing in the bulk liquid; this agrees with results from recent neutron scattering experiments.

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  • Mario Re

  • Daniel Laria

  • Roberto Fernández-Prini

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