Investigating the Interaction of Carbon Dioxide and Unsaturated Aromatic Hydrocarbons through Molecular Dynamics Simulations
Esther Oluwasanmi
Department of Chemistry, University of Tennessee
This page shows visualizations of the interaction of carbon dioxide and selected unsaturated aromatic hydrocarbons.
This study focuses on visualizing the interactions between three unsaturated aromatic hydrocarbons namely benzene, naphthalene, and coronene (that can be benchmarked to the graphene framework) with carbon dioxide (CO2) molecules, aiming to provide insights into their dynamic interactions at the molecular level. This study employs molecular dynamics (MD) simulations with the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to elucidate the intricate interplay between carbon dioxide CO2 molecules and unsaturated aromatic hydrocarbons using GROMOS potential. The findings of this study aim to offer valuable insights into the fundamental mechanisms (interaction configurations and positions) underlying the interaction dynamics between CO2 and unsaturated aromatic hydrocarbons and furnish a theoretical basis for these interactions. 1
Interactive Structures
Color Legend:
- blue = C (carbon atoms)
- green = H (hydrogen atoms)
- white = O (oxygen atoms)
References
1. Jewett AI, Stelter D, Lambert J, Saladi SM, Roscioni OM; Ricci M, Autin L, Maritan M, Bashusqeh SM, Keyes T, Dame RT; Shea J-E, Jensen GJ, Goodsell DS "Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics", J. Mol. Biol., 2021, 433(11):166841. doi: 10.1016/j.jmb.2021.166841
posted: May 2024.
updated: May 2024.