Examinando por Materia "Molecular simulations"

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    Analysis of CO2 adsorption in amine-functionalized porous silicas by molecular simulations
    (American Chemical Society, 2015-06-01) Builes S.; López-Aranguren, P.; Fraile, J.; Vega, L.F.; Domingo, C.; Universidad EAFIT. Departamento de Ingeniería de Procesos; Desarrollo y Diseño de Procesos
    We present the results of a combined experimental-molecular simulations approach concerning the capacity for CO2 adsorption of aminosilica hybrid products synthesized using supercritical fluids. Two porous supports were examined for amine functionalization, an ordered mesoporous silica (MCM-41) and a disordered silica gel (SG40). The textural properties of the studied materials were analyzed by low-temperature N2 adsorption-desorption isotherms and compared to those of molecular simulations using the grand canonical Monte Carlo simulation method. The CO2 adsorption capacity of these materials was evaluated by recording CO2 adsorption isotherms up to 100 kPa. Molecular simulations of the CO2 adsorption behavior of selected samples were performed to gain a fundamental understanding of the effect of functionalization. This study shows that in the functionalized materials, the distance between nitrogen atoms of the grafted amines is a critical factor for the occurrence of CO2 chemisorption, providing some insight into key parameters for designing adsorbent materials for CO2 capture and separation. The relationship between the adsorption results with N2 and CO2 allow us to compare the potential applications of the materials in CO2 adsorption and separation processes. A correlation of the N2 adsorption at a given pressure with the CO2 adsorption at a different pressure allowed the prediction of which materials will perform well for these processes. The hybrid products with high amine density have desirable features required for industrial sorbents, such as an enhanced CO2 adsorption capacity and selectivity. © 2015 American Chemical Society.
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    Hybrid aminopolymer-silica materials for efficient CO2 adsorption
    (ROYAL SOC CHEMISTRY, 2015-01-01) López-Aranguren, P.; Builes S.; Fraile, J.; López-Periago, A.; Vega, L.F.; Domingo, C.; Universidad EAFIT. Departamento de Ingeniería de Procesos; Desarrollo y Diseño de Procesos
    The present work focuses on the development of a new eco-efficient chemical method for the polymerization of aziridine to hyperbranched polyethyleneimine (PEI) into mesoporous silica by using compressed CO2 as a solvent, reaction medium and catalyst. PEI was in situ grafted into MCM-41 and silica gel substrates, with pore diameters of 3.8 and 9.0 nm, respectively. The optimal polymerization conditions were found by varying the reaction pressure (1.0-10 MPa), temperature (25-45°C) and time (20-400 min). The thermal stability analysis indicated that aminopolymer chains were covalently attached on the amorphous silica surface. The described compressed CO2 route for the synthesis of high amine content hybrid products (6-8 mmolN g-1) is a very fast method, with processing times in the order of few minutes even at very low working pressures (1.0 MPa), being a step forward in the design of efficient hybrid aminopolymer nanocomposites for CO2 capture. The adsorptive behavior of the prepared hybrid materials was experimentally established by recording the N2 (-196°C) and CO2 (25, 50 and 75°C) adsorption isotherms. Results were compared to molecular simulation studies performed using Grand Canonical Monte Carlo for either N2 or CO2 adsorbed on amino modified MCM-41, thus helping to elucidate the predominant PEI configuration present in the functionalized materials. © The Royal Society of Chemistry 2015.