Related Experiment Video
Updated: Jun 5, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Behavior of the Eigen form of hydronium at the air/water interface
Barbara Jagoda-Cwiklik1, Lukasz Cwiklik, Pavel Jungwirth
1Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic.
Abstract:
Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H(3)O(+) was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its oxygen side. Although there is no true hydrogen bonding with H(3)O(+) acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
14:11Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
Published on: March 29, 2016
Related Concept Videos
Water: A Bronsted-Lowry Acid and Base
pH Scale
Strong Acid and Base Solutions
Solubility Equilibria: Ionic Product of Water
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le Chatelier's...
Polyprotic Acids
Hydrogen Bonds