Effective Dielectric Constant of Water at the Interface with Charged C 60 Fullerenes

Setare Mostajabi Sarhangi, Morteza M. Waskasi, Seyed Majid Hashemianzadeh, Dmitry Matyushov

    Research output: Contribution to journalArticle

    Abstract

    The dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C 60 . Dielectric constants in the range 10-22, depending on temperature and solute charge, were found. These values are consistent with recent reports for biological and nanometer-scale interfaces. The hydration water undergoes a structural crossover as a function of the surface charge of the charged fullerene. Its main signatures include the release of dangling O-H bonds pointing toward the solute and the change in the preferential orientations of hydration water from those characterizing hydrophobic to charged substrates. The interface dielectric constant marks the structural transition with a spike showing a Curie-type phenomenology. The computational formalism adopted here provides direct access to interface susceptibility from configurations produced by computer simulations. The required property is the cross-correlation between the radial projection of the dipole moment of the solvation shell with the electrostatic potential of the solvent inside the solute.

    Original languageEnglish (US)
    Pages (from-to)3135-3143
    Number of pages9
    JournalJournal of Physical Chemistry B
    Volume123
    Issue number14
    DOIs
    StatePublished - Apr 11 2019

    Fingerprint

    Fullerenes
    fullerenes
    Permittivity
    permittivity
    Hydration
    solutes
    Interfaces (computer)
    Water
    water
    hydration
    Solvation
    Dipole moment
    Computer simulation
    Molecular Dynamics Simulation
    Surface charge
    buckminsterfullerene
    Static Electricity
    magnetic permeability
    Computer Simulation
    Molecular dynamics

    ASJC Scopus subject areas

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

    Cite this

    Effective Dielectric Constant of Water at the Interface with Charged C 60 Fullerenes . / Sarhangi, Setare Mostajabi; Waskasi, Morteza M.; Hashemianzadeh, Seyed Majid; Matyushov, Dmitry.

    In: Journal of Physical Chemistry B, Vol. 123, No. 14, 11.04.2019, p. 3135-3143.

    Research output: Contribution to journalArticle

    Sarhangi, Setare Mostajabi ; Waskasi, Morteza M. ; Hashemianzadeh, Seyed Majid ; Matyushov, Dmitry. / Effective Dielectric Constant of Water at the Interface with Charged C 60 Fullerenes In: Journal of Physical Chemistry B. 2019 ; Vol. 123, No. 14. pp. 3135-3143.
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