Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment.
A combination of experimental and computational studies of adsorption from liquid-phase mixtures of linear alkanes in the zeolite silicalite is presented here. Configurational biased grand canonical Monte Carlo simulations combined with identity-swap moves are used to equilibrate the simulations in reasonable times. Interesting trends observed in experiments have been captured quantitatively by simulations. A siting analysis of the simulation data reveals that, during adsorption from a liquid mixture, shorter alkanes prefer the zigzag channels and longer alkanes concentrate in the straight channels of silicalite.
Chempath
Shaji
S
Department of Chemical Engineering and Center for Catalysis and Surface Science, Northwestern University, Evanston, Illinois 60208, USA.
Denayer
Joeri F M
JF
De Meyer
Kurt M A
KM
Baron
Gino V
GV
Snurr
Randall Q
RQ
D000327:Adsorption; D000473:Alkanes / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D017640:Silicates / Q000737:chemistry*; D013499:Surface Properties; D017641:Zeolites / Q000737:chemistry*
D000473:Alkanes; D017640:Silicates; D017641:Zeolites