• Skip to main content
  • Skip to after header navigation
  • Skip to site footer
ERN: Emerging Researchers National Conference in STEM

ERN: Emerging Researchers National Conference in STEM

  • About
    • About AAAS
    • About the NSF
    • About the Conference
    • Partners/Supporters
    • Project Team
  • Conference
  • Abstracts
    • Undergraduate Abstract Locator
    • Graduate Abstract Locator
    • Abstract Submission Process
    • Presentation Schedules
    • Abstract Submission Guidelines
    • Presentation Guidelines
  • Travel Awards
  • Resources
    • Award Winners
    • Code of Conduct-AAAS Meetings
    • Code of Conduct-ERN Conference
    • Conference Agenda
    • Conference Materials
    • Conference Program Books
    • ERN Photo Galleries
    • Events | Opportunities
    • Exhibitor Info
    • HBCU-UP/CREST PI/PD Meeting
    • In the News
    • NSF Harassment Policy
    • Plenary Session Videos
    • Professional Development
    • Science Careers Handbook
    • Additional Resources
    • Archives
  • Engage
    • Webinars
    • ERN 10-Year Anniversary Videos
    • Plenary Session Videos
  • Contact Us
  • Login

Using Computational Techniques and Simulations to Analyze M+(H2O)n Clusters, Structures and Interactions Using the i-TTM Model and Many-Body Molecular Dynamics

Undergraduate #35
Discipline: Chemistry and Chemical Sciences
Subcategory: Chemistry (not Biochemistry)

Achombom (Jude) Tunyi - University of Washington
Co-Author(s): Pushp Bajaj and Francesco Paesani, University of California, San Diego, La Jolla, CA



Aerosols, tiny particles including alkali metal ions that get suspended in the atmosphere, can be detrimental to the climate, sunlight absorbance and even add to the pollution of Earth. Aerosols can be a result of volcanic eruptions, seawater being released to the atmosphere or they can be man-made. It is crucial to understand how these metallic ions hydrate with the water vapor particles present in the atmosphere on a molecular level. This will allow us to better predict the result of aerosol activity such as decreased sunlight or increased groundwater pollution. After extensive literature review, I believe that on a molecular level metallic ion aerosols will have stronger interactions with increasing size as well a vibrational spectroscopy corresponding with experimental M+ (H2O)n studies. Structures for the alkali metal ions and water clusters are made using the ion-Thole-type model (i-TTM) and many-body molecular dynamics, which performs more accurate quantum mechanical calculations by taking into account dispersion, repulsion, and electrostatic interactions. After the structures of the different isomers of the M+(H2O)n clusters were isolated, harmonic and anharmonic vibrational frequencies were calculated. These structures and frequencies were then compared to experimental results as a way of either validating or refining the model. If the molecular simulations and experimental analysis are in agreement, then potential energy surfaces can be created from the data. The findings suggest that the iTTM model is a good tool for predicting the interactions of the M+(H2O)n clusters and there are strong interactions between the alkali ions and the water clusters.

Funder Acknowledgement(s): CAICE (Center for Aerosol Impacts on Climate and the Environment) Program, NSF Center for Chemical Innovation

Faculty Advisor: Francesco Paesani, fpaesani@ucsd.edu

Role: I worked on the entire project from start to its current place from getting the simulated cluster structures to getting the frequency calculations. However, the codes and the model that allowed me to do this work was already in place when I began on the project.

Sidebar

Abstract Locators

  • Undergraduate Abstract Locator
  • Graduate Abstract Locator

This material is based upon work supported by the National Science Foundation (NSF) under Grant No. DUE-1930047. Any opinions, findings, interpretations, conclusions or recommendations expressed in this material are those of its authors and do not represent the views of the AAAS Board of Directors, the Council of AAAS, AAAS’ membership or the National Science Foundation.

AAAS

1200 New York Ave, NW
Washington,DC 20005
202-326-6400
Contact Us
About Us

  • LinkedIn
  • Facebook
  • Instagram
  • Twitter
  • YouTube

The World’s Largest General Scientific Society

Useful Links

  • Membership
  • Careers at AAAS
  • Privacy Policy
  • Terms of Use

Focus Areas

  • Science Education
  • Science Diplomacy
  • Public Engagement
  • Careers in STEM

Focus Areas

  • Shaping Science Policy
  • Advocacy for Evidence
  • R&D Budget Analysis
  • Human Rights, Ethics & Law

© 2023 American Association for the Advancement of Science