Abstract
Branched poly(ethylenimine) (PEI) encapsulated within mesoporous silica (SBA-15), has proven to be an e ective sorbent for developing carbon capture technologies. However, the structure-property correlations which govern their adsorptive properties is not well understood. By combining coarse-grained molecular dynamics simulations and neutron scattering experiments we are able to construct, and validate, a detailed
model of the dynamics and morphology of the con ned polymer within the mesoporous support. By varying the simulation properties we are able to probe, for the rst time, the direct relationship between the structure of the polymer and the non-monotonic dynamics of the polymer as a function of monomer concentration within an adsorbing cylindrical pore. Overall the simulation results are in good agreement with quasi-elastic neutron scattering (QENS) studies, suggesting an approach that can be a useful guide for understanding how to tune porous polymer composites for enhancing desired dynamical and structural behavior targeting enhanced carbon dioxide adsorption.
