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Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures
Author(s) -
van der Vegt Nico F. A.,
Trzesniak Daniel,
Kasumaj Besnik,
van Gunsteren Wilfred F.
Publication year - 2004
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200300918
Subject(s) - solvation , chemistry , propane , solvent , molecule , urea , van der waals force , solvation shell , entropy (arrow of time) , enthalpy , chemical physics , thermodynamics , computational chemistry , organic chemistry , physics
Microscopic view on solvation: Preferential interactions between solutes and cosolvent molecules in binary solvents are determined by using molecular dynamics computer simulations. The picture shows the solvent molecules water (red) and urea (blue) in the first solvation shell of a propane molecule. Urea preferentially interacts with propane driven by the solute‐solvent van der Waals energy. The interaction is entropically opposed because urea hydration water molecules impose an excluded volume restriction upon formation of urea‐propane contacts.