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

Dodecahedral clathrate structures and magic numbers in alkali cation microhydration clusters.

Franziska Schulz1, Bernd Hartke

  • 1Institut für Theoretische Chemie Universität Stuttgart Pfaffenwaldring 55, 70569 Stuttgart, Germany.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|December 6, 2002
PubMed
Summary

We explored water clusters around potassium and cesium ions, finding that dodecahedral cages are less important than previously thought. This research sheds light on ion solvation and "magic numbers" in water clusters.

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

Competing reaction pathways in the decomposition of 2-propanol over V-doped Co<sub>3</sub>O<sub>4</sub>(111) model catalysts: a mechanistic study.

Faraday discussions·2026
Same author

Diastereoselective amidoboronate formation and transformation from a <i>rac</i> to a different <i>meso</i> amidoboronate <i>via</i> dynamic C-C bonds.

Organic & biomolecular chemistry·2025
Same author

Multicenter Evaluation of the First Validated German-Language Fatigue Questionnaire for Patients with Chronic Inflammatory Bowel Diseases.

Journal of clinical medicine·2025
Same author

Women with IBD Show Higher Psychophysiological Burden in Comparison to Men with IBD.

Journal of clinical medicine·2025
Same author

Migration of para-Nitrophenyl Groups in Methyl Pyranosides: Configuration and Conformation Determine the Kinetics.

Chemistry (Weinheim an der Bergstrasse, Germany)·2024
Same author

Advancing Optoglycomics: Two Orthogonal Azobenzene Glycoside Antennas in One Glycocluster-Synthesis, Switching Cycles, Kinetics and Molecular Dynamics.

Chemistry (Weinheim an der Bergstrasse, Germany)·2024

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Understanding ion-solvation is crucial for various chemical and biological processes.
  • The phenomenon of "magic numbers" in solvation clusters suggests specific stable structures.
  • Previous studies have investigated sodium cation solvation, providing a basis for comparison.

Purpose of the Study:

  • To investigate the global and local minimum energy structures of water microsolvation clusters for potassium and cesium cations.
  • To theoretically elucidate the role of "magic numbers" and specific structural motifs, such as dodecahedral cages, in these systems.
  • To explain observed structural features, trends, and magic numbers smaller than 20.

Main Methods:

  • Global geometry optimization using a specialized version of Genetic Algorithms.

Related Experiment Videos

  • Utilizing the TIP4P/OPLS model for water microsolvation.
  • Comparative analysis with earlier results for sodium cation solvation.

    • Main Results:

    • Dodecahedral cage structures were not observed in sodium microsolvation, aligning with the absence of the magic number 20.
    • For potassium and cesium microsolvation, dodecahedral cages were found but were structurally imperfect and their significance appears overestimated.
    • Simple explanations for structural trends and smaller magic numbers were provided.

    Conclusions:

    • The importance of dodecahedral cages in potassium and cesium water microsolvation is less significant than previously assumed.
    • The study provides insights into the factors governing "magic numbers" and structural preferences in cation-water clusters.
    • This work is a foundational step towards a comprehensive theoretical understanding of ion solvation phenomena.