Skip to Main content Skip to Navigation
Journal articles

The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation

Abstract : The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic insight into water specificity we first present extensive classical molecular dynamics simulations of a series of model liquids with variable molecular quadrupole moments that interpolates between SPC/E water and a purely dipolar liquid. We then pinpoint the essential role played by the competing multipolar contributions to the vapor-liquid and the solute-liquid interface potentials in determining an important ion-specific direct electrostatic contribution to the ionic solvation free energy for SPC/E water---dominated by the quadrupolar and dipolar contributions---beyond the dominant polarization one. Our results show that the influence of the vapor-liquid interfacial potential on ion solvation is strongly reduced due to the strong partial cancellation brought about by the competing solute-liquid interface potential.
Document type :
Journal articles
Complete list of metadata

https://hal.archives-ouvertes.fr/hal-00806295
Contributor : John Palmeri <>
Submitted on : Wednesday, June 9, 2021 - 12:54:45 PM
Last modification on : Wednesday, June 9, 2021 - 1:06:08 PM

File

521996.pdf
Files produced by the author(s)

Identifiers

Citation

Lorand Horvath, Titus Beu, Manoel Manghi, John Palmeri. The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation. Journal of Chemical Physics, American Institute of Physics, 2013, 138, pp.154702. ⟨10.1063/1.4799938⟩. ⟨hal-00806295⟩

Share

Metrics

Record views

257

Files downloads

3