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

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-D1DF-3 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-D1E2-A
Genre: Journal Article

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2473196.pdf (Publisher version), 213KB
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Godec, A.1, Author              
Smith, J. C., Author
Merzel, F., Author
Affiliations:
1Research Group of Mathematical Biophysics, MPI for Biophysical Chemistry, Max Planck Society, ou_2396692              

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 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.

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Language(s): eng - English
 Dates: 2011-12-22
 Publication Status: Published in print
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Title: Physical Review Letters
Source Genre: Journal
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Pages: - Volume / Issue: 107 (26) Sequence Number: 267801 Start / End Page: - Identifier: -