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  • Soft collective fluctuations governing hydrophobic association
    Godec, Aljaž ; Smith, Jeremy C. ; Merzel, Franci
    The interaction between two associating hydrophobic particles has traditionally been explained in terms of the release of entropically frustrated hydration shell water molecules. However, this ... picture cannot account for the kinetics of hydrophobic association and is therefore not capable of providing a microscopic description of the hydrophobic interaction (HI). Here, Monte Carlo simulations of a pair of molecular-scale apolar solutes in aqueous solution reveal the critical role of collective fluctuations in the hydrogen bond (HB) network for the microscopic picture of the HI. The main contribution to the HI is the relaxation of solute-water translational correlations. The existence of a heat capacity maximum at the desolvation barrier is shown to arise from softening of non-HB water fluctuations and the relaxation of many-body correlations in the labile HB network. The microscopic event governing the kinetics of hydrophobic association has turned out to be a relatively large critical collective fluctuation in hydration water displacing a substantial fraction of HB clusters from the inner to the outer region of the first hydration shell.
    Vir: Physical review letters. - ISSN 0031-9007 (Vol. 111, iss. 12, Sep. 2013, str. 127801-1 - 127801-5)
    Vrsta gradiva - članek, sestavni del
    Leto - 2013
    Jezik - angleški
    COBISS.SI-ID - 36953605

    Povezava(-e):

    http://link.aps.org/doi/10.1103/PhysRevLett.111.127801
    DOI

vir: Physical review letters. - ISSN 0031-9007 (Vol. 111, iss. 12, Sep. 2013, str. 127801-1 - 127801-5)
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