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

Inherent-structure dynamics and diffusion in liquids.

T Keyes1, J Chowdhary

  • 1Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|October 3, 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

Ultrasound-guided pulsed radiofrequency of zygomaticotemporal nerve for refractory temporal headaches.

Anaesthesia reports·2025
Same author

Student-Led Webinar to Support LGBTQ+ Students Applying to Medical School During the COVID-19 Pandemic.

Journal of homosexuality·2023
Same author

Simultaneous polarimeter retrievals of microphysical aerosol and ocean color parameters from the "MAPP" algorithm with comparison to high-spectral-resolution lidar aerosol and ocean products.

Applied optics·2018
Same author

The proton momentum distribution in strongly H-bonded phases of water: a critical test of electrostatic models.

The Journal of chemical physics·2011
Same author

Spectrum of congenital heart diseases in Kashmir, India.

Indian pediatrics·2010
Same author

Proteins fold by subdiffusion of the order parameter.

The journal of physical chemistry. B·2009

This study links the self-diffusion constant to transitions between inherent structures (IS) in supercooled liquids. The findings offer a new method to identify hopping mechanisms in liquid dynamics.

Area of Science:

  • Condensed matter physics
  • Chemical physics
  • Computational chemistry

Background:

  • Understanding liquid dynamics, especially in supercooled states, is crucial for materials science.
  • The potential-energy landscape (PEL) and its inherent structures (IS) provide a framework for analyzing molecular motion.
  • Characterizing diffusion mechanisms, like hopping, remains a challenge in deeply supercooled liquids.

Purpose of the Study:

  • To express the self-diffusion constant (D) in terms of transitions between inherent structures (IS) and their correlations.
  • To test theoretical formulas against molecular dynamics simulations.
  • To identify a new criterion for the crossover to hopping dynamics in supercooled liquids.

Main Methods:

  • Formulating the self-diffusion constant (D) based on inherent structure transitions (IST).

Related Experiment Videos

  • Performing molecular dynamics simulations of a unit-density Lennard-Jones liquid in the supercooled regime.
  • Comparing the theoretical approximation of uncorrelated IST vectors (D0) with the simulated D.

    • Main Results:

    • The approximation D0 significantly overestimates D at high temperatures but converges with simulation results near the mode-coupling temperature (Tc).
    • The condition D ≈ D0 correlates with a hopping mechanism, providing a novel indicator for this dynamic crossover.
    • The study demonstrates the utility of inherent structure dynamics in understanding liquid transport properties.

    Conclusions:

    • The self-diffusion constant can be effectively described by inherent structure transitions and their correlations.
    • The crossover to hopping dynamics in supercooled liquids can be identified by comparing D and D0.
    • Future theories of diffusion in deeply supercooled liquids may benefit from considering weakly correlated inherent structure transitions.