Solvation of the hydronium ion at the water liquid/vapor interface

Journal Article · Mon Sep 22 00:00:00 EDT 2003 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.1599274· OSTI ID:15011133

Dang, Liem X

In this study, we used constrained molecular dynamics techniques to investigate the transport of a hydronium ion across the water liquid/vapor interface. The computed transfer free energy was nearly unchanged as the hydronium ion approached the Gibbs dividing surface. The ion crossed the interface with no substantial minimum free energy, and transport of the hydronium ion involved a change in the solvent composition of the solvation shells around the ion.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 15011133
• Report Number(s): PNNL-SA-38664; JCPSA6; KC0301020; TRN: US0500769
• Journal Information: Journal of Chemical Physics, Vol. 119, Issue 12; Other Information: PBD: 22 Sep 2003; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
FREE ENERGY
OXONIUM IONS
SOLVATION
SOLVENTS
TRANSPORT
WATER