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

Diffusion coefficient of ionic solvation shell molecules.

Marco Masia1, Rossend Rey

  • 1Department de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord B4-B5, Barcelona 08034, Spain. marco.masia@upc.edu

The Journal of Chemical Physics
|April 20, 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

High energy vibrational excitations of nitromethane in liquid water.

The Journal of chemical physics·2023
Same author

Ultrafast Rotational and Translational Energy Relaxation in Neat Liquids.

The journal of physical chemistry. B·2021
Same author

Incidence of Disease Flare After BNT162b2 Coronavirus Disease 2019 Vaccination in Patients With Rheumatoid Arthritis in Remission.

ACR open rheumatology·2021
Same author

Effectiveness and safety of secukinumab in 608 patients with psoriatic arthritis in real life: a 24-month prospective, multicentre study.

RMD open·2021
Same author

Four ways to fight science-funding cuts across Europe.

Nature·2020
Same author

Solvation Dynamics in Water. 4. On the Initial Regime of Solvation Relaxation.

The journal of physical chemistry. B·2020

The mean square displacement of solvation molecules in ion complexes shows a long transitory phase, impacting diffusion coefficient calculations. A new definition for the diffusion coefficient is proposed, considering rotational relaxation time and solvation shell lifetime.

Area of Science:

  • Physical Chemistry
  • Chemical Physics
  • Computational Chemistry

Background:

  • Ion-solvation shell complexes are crucial in various chemical and biological processes.
  • Understanding molecular dynamics within these complexes is key to explaining macroscopic properties.
  • Current methods for calculating diffusion coefficients may overlook long-lasting dynamic effects.

Purpose of the Study:

  • To investigate the dynamics of solvation molecules in tightly bound ion-solvation shell complexes.
  • To identify potential inaccuracies in the calculation of diffusion coefficients using standard methods.
  • To propose a more accurate method for defining the diffusion coefficient in such systems.

Main Methods:

  • Analysis of mean square displacement (MSD) of solvation molecules.

Related Experiment Videos

  • Characterization of the transitory phase in MSD, linked to rotational relaxation.
  • Comparison of MSD-derived diffusion coefficients with a proposed new definition.

    • Main Results:

    • A long-lasting transitory phase in MSD was observed for solvation molecules, lasting up to hundreds of picoseconds.
    • This transitory phase is attributed to the rotational relaxation of the ion-solvation complex.
    • Standard fitting of diffusion coefficients over short time spans can lead to overestimations.

    Conclusions:

    • The mean square displacement of solvation molecules exhibits a significant, long-lasting transitory component.
    • The diffusion coefficient should be redefined based on the ratio of rotational relaxation time to solvation shell lifetime.
    • This revised definition offers a more accurate representation of molecular diffusion in ion complexes.