Modeling ionic liquid-metal halide mixtures for CO2 capture

Project Abstract

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.

Conference Name

SERMACS 2026 - Memphis

Conference Details

https://sermacs2026.org/

Funding Type

Travel Grant

Academic College

Jesse D. Jones College of Science, Engineering and Technology

Area/Major/Minor

Pre-Med/Chemistry/Biology

Degree

Bachelor of Science in Chemistry

Classification

Sophomore

Name

Jonathan T. Lyon, Ph.D.

Academic College

Jesse D. Jones College of Science, Engineering and Technology

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