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

Super-Arrhenius diffusion in an undercooled binary Lennard-Jones liquid results from a quantifiable correlation

Vanessa K de Souza1, David J Wales

  • 1University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

Physical Review Letters
|February 21, 2006
PubMed
Summary

Researchers identified an underlying Arrhenius temperature dependence in diffusion within binary mixtures. This explains the observed super-Arrhenius behavior by considering the correlation between successive particle displacements.

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

Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide.

Journal of the American Chemical Society·2026
Same author

Comparison of predictive approaches to the dynamics of activated catalytic processes.

Physical chemistry chemical physics : PCCP·2026
Same author

Comparison of Protein-Glycosaminoglycan Interactions in ff14sb/GLYCAM06j-1 and CHARMM36m Force Fields.

Journal of chemical information and modeling·2026
Same author

Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials.

Journal of chemical theory and computation·2026
Same author

Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials.

The Journal of chemical physics·2026
Same author

Visualizing the energy landscape for a molecular dynamics trajectory.

The Journal of chemical physics·2026

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Diffusion in complex systems often deviates from simple Arrhenius behavior, exhibiting fragile or super-Arrhenius characteristics.
  • Understanding the microscopic origins of this anomalous diffusion is crucial for predicting material properties and dynamics.

Purpose of the Study:

  • To investigate the temperature dependence of diffusion in a binary Lennard-Jones mixture.
  • To reconcile the observed super-Arrhenius diffusion with an underlying Arrhenius temperature dependence.
  • To identify the microscopic factors contributing to deviations from ideal diffusion behavior.

Main Methods:

  • Molecular dynamics simulations of a binary Lennard-Jones mixture.
  • Analysis of diffusion constants and particle displacement trajectories.

Related Experiment Videos

  • Calculation of the correlation between successive time steps and its relation to diffusion.

    • Main Results:

    • An intrinsic Arrhenius temperature dependence of the diffusion constant was extracted on short timescales.
    • The deviation to super-Arrhenius diffusion was explained by a correction factor dependent on the average angle between successive displacements.
    • Negative correlations in successive displacements were directly linked to the increased apparent activation energy at lower temperatures.

    Conclusions:

    • The study reveals a fundamental Arrhenius behavior underlying complex diffusion in binary mixtures.
    • The observed super-Arrhenius diffusion is a consequence of correlated particle motion, particularly at low temperatures.
    • This work provides a microscopic explanation for anomalous diffusion phenomena in soft matter and glassy systems.