RT Journal Article
T1 Transferable force fields for adsorption of small gases in zeolites
A1 Martin Calvo, Ana
A1 Gutiérrez Sevillano, Juan José
A1 Parra, J. B.
A1 Aniab, C. O.
A1 Calero, Sofía
K1 Adsorption
K1 Zeolites
AB We provide transferable force fields for oxygen, nitrogen, and carbon monoxide that are able to reproduce experimental adsorption in both pure silica and alumino-substituted zeolites at cryogenic and high temperatures. The force field parameters can be combined with those previously reported for carbon dioxide, methane, and argon, opening the possibility for studying mixtures of interest containing the six components. Using these force field parameters we obtained some adsorption isotherms at cryogenic temperatures that at first sight were in discrepancies with experimental values for certain molecules and structures. We attribute these discrepancies to the sensitiveness of the equipment and to kinetic impedimenta that can lead to erratic results. Additional problems can be found during simulations when extra-framework cations are present in the system as their lack of mobility at low temperatures could lead to kinetic effects that hinder experimental adsorption.
PB RSC
YR 2015
FD 2015
LK https://hdl.handle.net/10433/25798
UL https://hdl.handle.net/10433/25798
LA en
NO Phys. Chem. Chem. Phys., 2015,17, 24048-24055
NO European Research Council (ERC) (ERC-StG-279520-RASPA)
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 9, 2026