Adsorption of liquid-phase alkane mixtures in silicalite: simulations and experiment |
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Authors: | Chempath Shaji Denayer Joeri F M De Meyer Kurt M A Baron Gino V Snurr Randall Q |
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Institution: | Department of Chemical Engineering and Center for Catalysis and Surface Science, Northwestern University, Evanston, Illinois 60208, USA. |
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Abstract: | 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. |
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