Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC.

Abstract

Configurational-bias Monte Carlo (CBMC) simulations are used to establish the potential of CuBTC for separation of water/benzene, methanol/benzene, ethanol/benzene, and acetone/benzene mixtures. For operations under pore saturation conditions, the separations are in favor of molecules that partner benzene; this is due to molecular packing effects that… (More)
DOI: 10.1039/c5cp02726h

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