Interfacial structural crossover and hydration thermodynamics of charged C60 in water

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

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Classical molecular dynamics simulations of the hydration thermodynamics, structure, and dynamics of water in hydration shells of charged buckminsterfullerenes are presented in this study. Charging of fullerenes leads to a structural transition in the hydration shell, accompanied by creation of a significant population of dangling O-H bonds pointing toward the solute. In contrast to the well accepted structure-function paradigm, this interfacial structural transition causes nearly no effect on either the dynamics of hydration water or on the solvation thermodynamics. Linear response to the solute charge is maintained despite significant structural changes in the hydration shell, and solvation thermodynamic potentials are nearly insensitive to the altering structure. Only solvation heat capacities, which are higher thermodynamic derivatives of the solvation free energy, indicate some sensitivity to the local hydration structure. We have separated the solvation thermodynamic potentials into direct solute-solvent interactions and restructuring of the hydration shell and analyzed the relative contributions of electrostatic and nonpolar interactions to the solvation thermodynamics.

Original languageEnglish (US)
Pages (from-to)27069-27081
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number42
DOIs
StatePublished - Jan 1 2018

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Hydration
Solvation
hydration
crossovers
solvation
Thermodynamics
thermodynamics
Water
water
Fullerenes
solutes
Shells (structures)
buckminsterfullerene
Free energy
Specific heat
fullerenes
charging
Molecular dynamics
Electrostatics
free energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Interfacial structural crossover and hydration thermodynamics of charged C60 in water. / Sarhangi, Setare Mostajabi; Waskasi, Morteza M.; Hashemianzadeh, Seyed Majid; Matyushov, Dmitry.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 42, 01.01.2018, p. 27069-27081.

Research output: Contribution to journalArticle

Sarhangi, Setare Mostajabi ; Waskasi, Morteza M. ; Hashemianzadeh, Seyed Majid ; Matyushov, Dmitry. / Interfacial structural crossover and hydration thermodynamics of charged C60 in water. In: Physical Chemistry Chemical Physics. 2018 ; Vol. 20, No. 42. pp. 27069-27081.
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