Dissecting hydrophobic hydration and association

Richard C. Remsing, John D. Weeks

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

We use appropriately defined short-ranged reference models of liquid water to clarify the different roles local hydrogen bonding, van der Waals attractions, and long-ranged electrostatic interactions play in the solvation and association of apolar solutes in water. While local hydrogen bonding interactions dominate hydrophobic effects involving small solutes, longer-ranged electrostatic and dispersion interactions are found to be increasingly important in the description of interfacial structure around large solutes. The hydrogen bond network sets the solute length scale at which a crossover in solvation behavior between these small and large length scale regimes is observed. Unbalanced long-ranged forces acting on interfacial water molecules are also important in hydrophobic association, illustrated here by analysis of the association of model methane and buckminsterfullerene solutes.

Original languageEnglish (US)
Pages (from-to)15479-15491
Number of pages13
JournalJournal of Physical Chemistry B
Volume117
Issue number49
DOIs
StatePublished - Dec 12 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Chemistry
  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry

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