je9b00621_si_002.pdf (1.92 MB)
Use of a New Size-Weighted Combining Rule to Predict Adsorption in Siliceous Zeolites
journal contribution
posted on 2020-03-24, 23:05 authored by L. L. Romanielo, M. G. M. V. Pereira, S. Arvelos, E. J. MaginnThe results of extensive grand canonical
Monte Carlo simulations
of adsorption in siliceous zeolites are reported and used to assess
the accuracy of a size-weighted (SW) combining rule for Lennard-Jones
cross-parameters. Adsorption isotherms, Henry’s Law constants,
and isosteric heats were computed for 45 different systems consisting
of unary, binary, ternary, and quaternary mixtures of light hydrocarbons
in silicalite, pure methanol, and carbon dioxide in silicalite and
light hydrocarbons in siliceous forms of the zeolites TON, LTA, and
CHA. A comparison is made with the conventional Lorentz–Berthelot
(LB) combining rule as well as other force fields and experimental
data. In addition, the influence of intramolecular scaling methods
and long-range tail corrections on computed properties was evaluated.
Overall, the SW combining rule gives similar, and sometimes superior,
results when compared to the LB combining rule as well as force fields
tuned to experimental data.