(434b) Hyperbranched Poly(Alkylene Imine)/MCM-41 Hybrid System for CO2 Capture: Multiscale Modeling and Simulation Approach

This presentation explores a comparative multiscale modeling and simulation approach to investigate the CO₂ capturing performance of two poly(alkylene imine) systems such as hyperbranched poly(ethylene imine) (HB-PEI) and hyperbranched poly(propylene imine) (HB-PPI), integrated into the mesoporous silica framework of MCM-41. Direct air capture (DAC) has gained significant interest as an advanced CO₂ mitigation strategy, particularly with solid amine sorbents incorporated into porous material supports, demonstrating promising efficiency. While HB-PEI has been widely studied for its high amine density and thermal stability under temperature swing adsorption (TSA) and vacuum swing adsorption (VSA) conditions, HB-PPI presents a structurally distinct alternative with different amine availability and steric effects, which may influence CO₂ uptake capacity and transport behavior. In this study, we systematically evaluate the CO₂ adsorption, distribution, and transport properties within the HB-PPI/MCM-41 hybrid system and compare them with the previously studied HB-PEI/MCM-41 system. While Density functional theory (DFT) method is used to refine molecular interaction parameters, molecular dynamics (MD) simulations are performed to investigate CO₂ capture, CO₂ distribution and transport in the absence or presence of water molecules. Through this study, we elucidate the effect of molecular design on the CO₂ capturing performance of hyperbranched poly(imine) materials within the nanopore of MCM-41, providing fundamental insights and guidance for the rational design of next-generation solid-state amine sorbents.