Increase of both order and disorder in the first hydration shell with 
increasing solute polarity.

Godec, A.; Smith, J. C.; Merzel, F.

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Increase of both order and disorder in the first hydration shell with increasing solute polarity.

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Godec, A.
Research Group of Mathematical Biophysics, MPI for Biophysical Chemistry, Max Planck Society;

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Citation

Godec, A., Smith, J. C., & Merzel, F. (2011). Increase of both order and disorder in the first hydration shell with increasing solute polarity. Physical Review Letters, 107(26): 267801.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002D-D1DF-3

Abstract

Monte Carlo simulations of a small model solute in an aqueous solution are used to examine the effects of solute polarity on hydration structure. A judicious definition of the orientational order parameter leads to reinterpretation of the conventional picture of hydration. As the solute varies from hydrophobic to hydrophilic the ordered first shell water simultaneously fractionates into a more highly ordered and a more disordered component. The hydrogen-bond network rearranges such that the more ordered component relaxes to configurations of optimal intermolecular angles, the other fraction being released from the network.