Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

Acetic acid-water interaction in solid interfaces.

A Allouche1, S Bahr

  • 1Physique des Interactions Ioniques et Moléculaires, Université de Provence and CNRS, Unité Mixte de Recherche N 6633, Campus de Saint Jérôme Service 242, 13397 Marseille Cedex 20, France. Alain.Allouche@up.univ-mrs.fr

The Journal of Physical Chemistry. B
|April 28, 2006
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

First principles calculations on nitrogen reactivity on tungsten surfaces.

Journal of physics. Condensed matter : an Institute of Physics journal·2015
Same author

Hydrogen retention in beryllium: concentration effect and nanocrystalline growth.

Journal of physics. Condensed matter : an Institute of Physics journal·2015
Same author

Hydrogen retention and diffusion in tungsten beryllide.

Journal of physics. Condensed matter : an Institute of Physics journal·2014
Same author

Nitrogen reactivity toward beryllium: surface reactions.

Journal of physics. Condensed matter : an Institute of Physics journal·2013
Same author

Deuterium uptake in magnetic-fusion devices with lithium-conditioned carbon walls.

Physical review letters·2013
Same author

Versatile system for the temperature-controlled preparation of oxide crystal surfaces.

The Review of scientific instruments·2012
Same journal

Predicting Nirmatrelvir Resistance in SARS-CoV-2 M<sup>pro</sup> Mutants with an Integrated Computational Framework.

The journal of physical chemistry. B·2026
Same journal

From Cation Solvation to Anion Coordination: Lewis-Acidic Boranes Enable Halide Salt Electrolytes.

The journal of physical chemistry. B·2026
Same journal

In Vitro-Prepared A30P Alpha-Synuclein Fibrils Adopt the Conserved and Disease-Relevant Greek Key Fold.

The journal of physical chemistry. B·2026
Same journal

Metastructure Analysis of Self-Assembled Nanocubes with Different Equatorial Methyl Groups Based on Molecular Dynamics Simulations.

The journal of physical chemistry. B·2026
Same journal

A Cocoordinated <sup>1</sup>H Internal Reference Quantifies Proton-Exchange Bias in Coordinated-Water Diffusion.

The journal of physical chemistry. B·2026
Same journal

Unveiling Electrolyte-Dependent Coordination Site Dynamics for Redox Mediator Design in Lithium-O<sub>2</sub> Batteries: Exchange vs Rearrangement.

The journal of physical chemistry. B·2026
See all related articles

Acetic acid adsorption on water ice was modeled using density-functional theory. The study identified likely structures for acetic acid films on ice, aiding understanding of atmospheric chemistry.

Area of Science:

  • Physical Chemistry
  • Surface Science
  • Computational Chemistry

Background:

  • Understanding the behavior of organic molecules on ice surfaces is crucial for atmospheric chemistry and astrobiology.
  • Acetic acid is a relevant molecule in atmospheric aerosols and cometary ice.

Purpose of the Study:

  • To model and determine the most plausible structures of acetic acid adsorbed on a proton-ordered water ice surface.
  • To investigate the formation of acetic acid films on ice and water adsorption on acetic acid crystals.

Main Methods:

  • Periodic plane-wave density-functional theory (DFT) calculations were employed.
  • Gradient optimization was used to determine adsorption structures.
  • Quantum electronic density of states were computed and compared with experimental spectroscopy.

Related Experiment Videos

Main Results:

  • Plausible structures for monomeric and oligomeric acetic acid on water ice were identified.
  • The study suggests that cyclic dimers and hydrated forms are prevalent in acetic acid films on ice.
  • Water adsorption on acetic acid crystal surfaces was also investigated.

Conclusions:

  • The computational modeling provides insights into the interfacial structure of acetic acid on water ice.
  • The findings support hypotheses about the composition of acid films relevant to atmospheric processes.
  • Further spectroscopic comparisons are proposed to validate the proposed structures.