Theoretical Study of Co2:n2 Adsorption in Faujasite Impregnated With Monoethanolamine

Abstract

-Many efforts have been made to develop amine-based solid adsorbents for capture of CO 2 by adsorption. Compared with the traditional process of absorption in aqueous solutions of amines, the adsorbents with amine immobilized in solids generally result in processes with lower capital and energy costs. The literature contains some experimental studies of CO 2 adsorption in impregnated materials; however, few studies are devoted to the theoretical interpretation of this system in terms of CO 2 capture for post-combustion (N 2 mixture with a low partial pressure of CO 2 ). Therefore, this study investigates the adsorption of a CO 2 :N 2 mixture on zeolite NaX impregnated with monoethanolamine (MEA), using molecular simulation. A model of NaX impregnated with MEA was proposed and the adsorption of a 15:85 (CO 2 :N 2 ) mixture was investigated based on the Monte Carlo method. The simulation of the MEA impregnated zeolite at 25 °C predicted higher CO 2 selectivity and significant improvement in the heat of adsorption. Unfortunately, the adsorption heat improvement did not translate into corresponding increases in the amount of adsorbed CO 2 . Moreover, MEA concentrations higher than 12 wt% hindered the adsorption of CO 2 molecules. An explanation for the results in terms of occupied volumes and interaction energies is presented.

Effect of Si/Al Ratio in the Faujasite Structure on Adsorption of Methane and Nitrogen: A Molecular Dynamics Study

“…2a and 2b demonstrate that there was a little difference between the simulated adsorption capacity and the experimental results of CH 4 . This discrepancy could be caused by the presence of defects in the zeolite's crystalline structure, while conversely, in simulation, structures are perfect and periodic 40, 41.…”

Molecular Validated Model for Adsorption of Protonated Dye on LDH

“…The Ewald method accuracy was set for an energy tolerance of 0.001 kcal/mol within a cut-off of 15.2 Å. This means that larger cut-offs will give energy variation in the third decimal place as done in a similar study (Lima et al, 2015). All LJ potential had also a 15.2 Å truncation.…”

Adsorption Mechanisms of CO2 on Macroporous Ion-Exchange Resin Organic Amine Composite Materials by the Density Functional Theory

“…However, their work was limited to studying the adsorption behavior of bituminous coal in different proportions of mixed gases based on Monte Carlo methods. Lima et al 24 studied the adsorption of 15%CO 2 /85%N 2 mixtures on monoethanolamine (MEA)impregnated NaX zeolite based on the Monte Carlo method.…”