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

Network equilibration and first-principles liquid water.

M V Fernández-Serra1, Emilio Artacho

  • 1Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, United Kingdom. mfer01@esc.cam.ac.uk

The Journal of Chemical Physics
|January 7, 2005
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

Rototranslational Sum Rules for Nuclear Dynamics via Traveling Pseudopotentials.

Physical review letters·2026
Same author

First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice.

Physical review letters·2026
Same author

On-Surface Synthesis of a Ferromagnetic Molecular Spin Trimer.

Journal of the American Chemical Society·2025
Same author

Anomalies in the Electronic Stopping of Slow Antiprotons in LiF.

Physical review letters·2025
Same author

Synthesis and Characterization of a Non-Planar Cyclophenylene on Au(111).

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene.

Angewandte Chemie (International ed. in English)·2023
Same journal

A data-driven modeling study on the accurate identification of Doppler-free saturated absorption spectra in diatomic tellurium (130Te2).

The Journal of chemical physics·2026
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
See all related articles

Ab initio molecular dynamics simulations reveal that liquid water's low diffusivity is linked to its hydrogen bond network. Adjusting simulation temperature improves agreement with experimental diffusion values.

Area of Science:

  • Computational physics
  • Physical chemistry
  • Materials science

Background:

  • Recent ab initio simulations indicate unusually low diffusivity in liquid water.
  • Understanding water's properties is crucial across various scientific disciplines.

Purpose of the Study:

  • Investigate the temperature, system size, and simulation duration dependence of liquid water's diffusivity.
  • Clarify the reasons for discrepancies between simulated and experimental diffusivity values.

Main Methods:

  • Employed ab initio molecular dynamics (AIMD) using Born-Oppenheimer forces from density-functional theory (DFT).
  • Utilized linear-scaling methods to enable simulations of larger systems (up to 128 molecules).
  • Focused on extending simulation time scales to capture slow dynamic processes.

Related Experiment Videos

Main Results:

  • Simulated diffusivities were consistently lower than experimental values, aligning with prior findings.
  • A 20% downward scaling of simulation temperature yielded good agreement with experimental diffusion data.
  • No significant deterioration of DFT description was observed with varying technical approximations or system sizes (down to 32 molecules).
  • Long equilibration times (at least 20 ps at room temperature) are necessary due to slow hydrogen bond network rearrangements.

Conclusions:

  • The low diffusivity in simulations is directly correlated with hydrogen bond network imperfections.
  • This correlation appears to be a genuine property of liquid water, not a simulation artifact.
  • Further research is needed to determine if density functional accuracy or quantum fluctuations explain the remaining discrepancies.