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

Autoionization in liquid water.

P L Geissler1, C Dellago, D Chandler

  • 1Department of Chemistry, University of California, Berkeley, CA 94720, USA.

Science (New York, N.Y.)
|March 17, 2001
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

Comparing the Mechanical and Thermodynamic Definitions of Pressure in Ice Nucleation.

The journal of physical chemistry letters·2026
Same author

Characterizing fetoplacental response to acute maternal hyperoxygenation in suspected coarctation of aorta using fetal cardiac MRI.

Ultrasound in obstetrics & gynecology : the official journal of the International Society of Ultrasound in Obstetrics and Gynecology·2025
Same author

Determination of chlorinated paraffins and olefins in plastic consumer products of the Swiss market.

Chemosphere·2025
Same author

Molecular signatures of cortical expansion in the human foetal brain.

Nature communications·2024
Same author

Molecular signatures of cortical expansion in the human fetal brain.

bioRxiv : the preprint server for biology·2024
Same author

The kinetics of the ice-water interface from ab initio machine learning simulations.

The Journal of chemical physics·2023
Same journal

Erratum for the Research Article "Detecting supramolecular organic nanoparticles during heat wave".

Science (New York, N.Y.)·2026
Same journal

Local signals, systemic decline.

Science (New York, N.Y.)·2026
Same journal

The mechanics of liver regeneration.

Science (New York, N.Y.)·2026
Same journal

Computing in a memory with physics.

Science (New York, N.Y.)·2026
Same journal

Retraction.

Science (New York, N.Y.)·2026
Same journal

Making time.

Science (New York, N.Y.)·2026
See all related articles

The autoionization of water (H2O) was revealed by molecular dynamics simulations. Rare energy fluctuations drive proton transfer, leading to ion separation or recombination, which may be experimentally detectable.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Chemical Physics

Background:

  • Water autoionization (H2O) is fundamental to acid-base chemistry and pH determination.
  • The dynamics of water autoionization occur on ultrafast timescales and microscopic length scales, making experimental probing challenging.

Purpose of the Study:

  • To elucidate the mechanism and dynamics of water autoionization using computational methods.
  • To identify the key factors and intermediate states involved in the dissociation of a water molecule.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations were employed to capture the electronic and nuclear motions.
  • Analysis of AIMD trajectories focused on identifying fluctuations in solvation energies and proton transfer events.

Related Experiment Videos

Main Results:

  • Rare fluctuations in solvation energies were identified as triggers that destabilize oxygen-hydrogen bonds.
  • Proton transfer along hydrogen bond networks facilitates ion separation, with metastable charge-separated states observed.
  • The fate of ions depends on the integrity of the hydrogen bond 'wire': unbroken wires lead to rapid recombination, while broken wires allow diffusion.

Conclusions:

  • The study reveals the detailed dynamics of water autoionization, including the role of solvation fluctuations and hydrogen bond networks.
  • Transient ionic species with significant electric fields are produced, offering a potential avenue for experimental detection.
  • Computational insights provide a microscopic understanding of a fundamental chemical process.