Thermodynamic analysis of molecular simulations of CO2 and CH4 adsorption in FAU zeolites
MetadataShow full item record
Adsorption of carbon dioxide (CO2) and methane (CH4) in faujasite (FAU)-type zeolites NaX and NaY was studied by performing the grand-canonical Monte Carlo (GCMC) simulations at 288, 298 and 308K and a pressure range up to 10MPa. Simulation results have been analyzed using Langmuir and Toth model. The latter provides a better description of CH4 and CO2 adsorption with respect to the former suggesting that NaX and NaY present a heterogeneous surface in the adsorption especially for CO2. Thermodynamic parameters of Gibb's free energy change, enthalpy change, and entropy change were calculated using adsorption equilibrium constant obtained from the GCMC simulations. The results suggested that NaX has higher affinity for both CH4 and CO2 than NaY and it is more favorable for CO2 than CH4 to adsorb in NaX and NaY. Although NaX has higher affinity than NaY, NaY exhibits higher maximum adsorption capacity due to the volume effect of sodium cations at high pressure. Adsorbed molecules are in ordered arrangement in both NaX and NaY and they have more orderly arrangement in NaX than in NaY. This study provides a quantitative evaluation of CO2 and CH4 adsorption in FAU-zeolites. © 2014.
Showing items related by title, author, creator and subject.
Chen, G.; Zhang, J.; Lu, S.; Pervukhina, Marina; Liu, K.; Xue, Q.; Tian, H.; Tian, S.; Li, J.; Clennell, M.; Dewhurst, D. (2016)© 2016 American Chemical Society.The adsorption of hydrocarbon (pure CH4 and C2H6) on illitic clay was investigated at temperatures of 333, 363, and 393 K (60, 90, and 120°C) over a range of pressures up to 30 MPa using ...
The interplay between molecular layering and clustering in adsorption of gases on graphitized thermal carbon black - Spill-over phenomenon and the important role of strong sitesDo, D.; Tan, S.; Zeng, Y.; Fan, Chunyan; Nguyen, V.; Horikawa, T.; Nicholson, D. (2015)We analyse in detail our experimental data, our simulation results and data from the literature, for the adsorption of argon, nitrogen, carbon dioxide, methanol, ammonia and water on graphitized carbon black (GTCB), and ...
Zhang, J.; Clennell, M.; Liu, K.; Pervukhina, Marina; Chen, G.; Dewhurst, D. (2016)© 2016 American Chemical Society.The adsorption of CH4 and CO2 onto illitic clay was investigated at the temperatures 298, 313, 328, 358, and 423 K (25, 40, 55, 85, and 150°C) over a range of pressures up to 50 MPa using ...