Modeling ionic liquid-metal halide mixtures for CO2 capture
Academic Level at Time of Presentation
Sophomore
Major
Chemistry
Minor
Biology
List all Project Mentors & Advisor(s)
Dr. Jonathan T. Lyon
Presentation Format
Poster Presentation
Abstract/Description
The ability to effectively capture carbon dioxide in the atmosphere has environmental implications and is critical for regulating breathing air composition in confined areas. Our study employs computational tools to model and evaluate the structural stability of organic ionic liquids (IL), i.e., a series of imidazolium bromide compounds (ImBr), coupled with the zinc bromide (ZnBr2). This mixture may form a deep eutectic solvent capable of capturing and trapping CO2. We used the Gaussian 16 program package on the Expanse computing cluster housed at the San Diego Supercomputer Center (SDSC) to first calculate the stability of several structural isomers of 1-ethyl 3–methyl imidazolium bromide (EMImBr), 1-butyl 3–methyl imidazolium bromide (BMImBr), and 1-hexyl 3–methyl imidazolium bromide (HMImBr) complexed with ZnBr2. Once the ground state isomers were determined, various properties of each species including the dipole moment, partial charges on select atoms, various vibrational frequencies, and electrostatic potential surfaces were analyzed, in part utilizing the GaussView program. We then determined the stability of these species complexed with a single carbon dioxide molecule binding at several different positions. The capture of multiple CO2 molecules was then additionally explored. Preliminary results will be presented while future research continues on expanding the ionic liquid carbon chain and exploring different IL-ZnBr2 concentrations.
Fall Scholars Week 2026
Earth and Environmental Sciences Poster Session
ORCA Research or Travel Grant
1
Modeling ionic liquid-metal halide mixtures for CO2 capture
The ability to effectively capture carbon dioxide in the atmosphere has environmental implications and is critical for regulating breathing air composition in confined areas. Our study employs computational tools to model and evaluate the structural stability of organic ionic liquids (IL), i.e., a series of imidazolium bromide compounds (ImBr), coupled with the zinc bromide (ZnBr2). This mixture may form a deep eutectic solvent capable of capturing and trapping CO2. We used the Gaussian 16 program package on the Expanse computing cluster housed at the San Diego Supercomputer Center (SDSC) to first calculate the stability of several structural isomers of 1-ethyl 3–methyl imidazolium bromide (EMImBr), 1-butyl 3–methyl imidazolium bromide (BMImBr), and 1-hexyl 3–methyl imidazolium bromide (HMImBr) complexed with ZnBr2. Once the ground state isomers were determined, various properties of each species including the dipole moment, partial charges on select atoms, various vibrational frequencies, and electrostatic potential surfaces were analyzed, in part utilizing the GaussView program. We then determined the stability of these species complexed with a single carbon dioxide molecule binding at several different positions. The capture of multiple CO2 molecules was then additionally explored. Preliminary results will be presented while future research continues on expanding the ionic liquid carbon chain and exploring different IL-ZnBr2 concentrations.