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Large-Scale Screening of Zeolite Structures for CO Membrane Separations.

We have conducted large-scale screening of zeolite materials for CO/CH and CO/N membrane separation applications using the free energy landscape of the guest molecules inside these porous materials. We show how advanced molecular simulations can be integrated with the design of a simple separation p...

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Published in:Journal of the American Chemical Society Vol. 135; no. 20; pp. 7545 - 7553
Main Authors: Jihan Kim, Abouelnasr, Mahmoud, Li-Chiang Lin, Smit, Berend
Format: Article
Published: American Chemical Society 5/22/2013
Subjects:
Zeolites
Carbon dioxide
Membrane separation
Free energy (Thermodynamics)
Porous materials
Algorithms
Adsorption (Chemistry)
Diffusion
Online Access:View this record in EBSCOhost