Interfacial Structural Transition in Hydration Shells of a Polarizable Solute

Mohammadhasan Dinpajooh, Dmitry Matyushov

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Electrostatics of polar solvation is typically described by harmonic free energy functionals. Polarizability contributes a negative polarization term that can make the harmonic free energy negative. The harmonic truncation fails in this regime. Simulations of polarizable ideal dipoles in water show that water's susceptibility passes through a maximum in the range of polarizabilities zeroing the harmonic term out. The microscopic origin of the nonmonotonic behavior is an interfacial structural transition involving the density collapse of the first hydration layer and enhanced number of dangling OH bonds.

Original languageEnglish (US)
Article number207801
JournalPhysical Review Letters
Volume114
Issue number20
DOIs
StatePublished - May 22 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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