Effect of Surface Group Functionalization on the CO2/N2 Separation Properties of MCM-41: A Grand-Canonical Monte Carlo Simulation Study

摘要: Mesoporous adsorbents such as MCM-41 are promising materials for use in the separation stage of carbon capture and storage (CCS). Using molecular simulation, we investigated effectiveness functionalizing with organic surface groups CO2/N2 from a typical power-plant flue-gas stream. The adsorption isotherms pure CO2 ternary mixtures were determined functionalized using grand-canonical Monte Carlo (GCMC) simulations. Both uptake capacities selectivities studied order to predict performance removal flue gases. effects pore size, group concentration, alkyl chain length, rigidity, concentration polar amino moieties on detail. Surface functionalization resulted exhibiting wide range selectivities. Insight these simulations allowed design tailor-made encomp...