Investigation of Distribution and Transport of CO2 in Polyimine/MCM-41 Hybrid System: Modeling and Simulation Approach

This study focuses on advancing Direct Air Capture (DAC) technology for atmospheric carbon dioxide reduction by employing novel polyimine materials. From a computational perspective, The study investigates traditional poly(ethylenimine) (PEI) sorbents and novel poly(propylenimine) (PPI) and their derivatives, addressing the pressing environmental challenge of CO2 accumulation. The research encompasses the following objectives: exploring CO2 transport in the hyperbranched PEI/MCM-41 hybrid system and conducting an in-depth investigation of CO2 transport in hyperbranched PPI membranes and corresponding MCM-41 systems. Central to the dissertation is the use of multiscale modeling, including First Principles Calculations and Molecular Dynamics (MD) simulations, to understand molecular behaviors in the CO2 capture processes. This involves the development of new force field parameters to accurately describe interactions between CO2, water, amine groups, and silica surfaces, alongside characterizing CO2 distribution and movement through pair correlation and mean-square displacement analyses. The study is set to provide significant insights into the enhancement of CO2 capture within these systems and contribute to the development of new materials with improved capture performance. The research outcomes are expected to substantially elevate the efficacy and practicality of DAC technology, potentially leading to reduced costs and energy demands and aligning with global efforts towards carbon neutrality and sustainable industrial processes.

Level thesis:degree_level

Doctoral

Department dc:contributor.department

Materials Science and Engineering

Grantor dc:publisher

Georgia Institute of Technology

Year dc:date.issued

2024

Author dc:creator

• Chen, Junhe

Advisor dc:contributor.advisor

• Jang, Seung Soon

Committee members dc:contributor.committeemember

• Lively, Ryan P.
• Jones, Chistopher W.
• Stingelin, Natalie

• CO2 capture
• Polyimine
• Direct air capture
• Force field
• Molecular dynamics simulation

Language dc:language.iso

en_US

Handle dc:identifier.uri

https://hdl.handle.net/1853/75689

OAI identifier oai:identifier

oai:repository.gatech.edu:1853/75689