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ISSN Online: 2377-424X

ISBN Print: 978-1-56700-421-2

International Heat Transfer Conference 15
August, 10-15, 2014, Kyoto, Japan

Molecular Simulation of CO2 Sorption on Mesoporous Material Fillled with Polyethylenimine

Get access (open in a dialog) DOI: 10.1615/IHTC15.ads.009623
pages 1046-1056

Résumé

It has been demonstrated that an amine-modified sorbent has been proposed as a highly-capacity, highlyselective CO2 adsorbent, which is made by mesoporous molecular sieve loaded with CO2-philic polymer with numerous CO2-affinity sites. In the previous experimental study, the sterically branched polymer of polyethylenimine (PEI) is loaded into the mesoporous molecular sieve SBA-15, which shows a high CO2 sorption performance. However, the underlying mechanism of the adsorption process in this kind of materials is not fully understood. In this work, a simulation on CO2 sorption of polymer loaded silica materials has been conducted, concerning the CO2 diffusion and adsorption process by using Monte Carlo simulations. The simulated results show that the free volume inSBA-15 plays a key role on CO2 sorption in this kind of compounds. The low energy space in the pores of SBA-15 makes PEI molecule spread out and accumulates on the surface. The PEI % w.t. of PEI/SBA-15 can change the free space of SBA-15, which affects the CO2 adsorption significantly.