Entropic separation of styrene/ethylbenzene mixtures by exploitation of subtle differences in molecular configurations in ordered crystalline nanoporous adsorbents

Langmuir : the ACS Journal of Surfaces and Colloids
Ariana Torres-KnoopDavid Dubbeldam

Abstract

The separation of styrene/ethylbenzene mixture is of great importance in the petrochemical industry. Current technology uses distillation; this separation is difficult because of the small, 9 K, difference in the boiling points. An alternative separation method uses selective adsorption in nanoporous materials such as zeolites and metal-organic frameworks. Here we present a simulation screening study for the separation of styrene/ethylbenzene mixture by adsorptive means in nanoporous materials near pore saturation conditions. Under these conditions, different entropic mechanisms can dictate the separation process. Commensurate stacking has the best trade-off between selectivity and saturation capacity and offers a geometrical solution to the separation problem. MIL-47 has the right channel size and topology for styrene to exhibit commensurate stacking offering high capacity and selectivity for styrene over ethylbenzene. Out of all the screened structures, MIL-47 was found to be the best candidate for the separation of styrene/ethylbenzene mixture.

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Jun 12, 2014·Angewandte Chemie·Ariana Torres-KnoopDavid Dubbeldam
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Dec 17, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ariana Torres-KnoopDavid Dubbeldam
Mar 11, 2014·Journal of Chemical Theory and Computation·Ariana Torres-KnoopDavid Dubbeldam
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Citations

Jan 28, 2016·Journal of the American Chemical Society·Karel J HartliebJ Fraser Stoddart
May 21, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ariana Torres-Knoop, David Dubbeldam
Jul 15, 2015·Physical Chemistry Chemical Physics : PCCP·Juan José Gutiérrez-SevillanoRajamani Krishna
Mar 11, 2017·Physical Chemistry Chemical Physics : PCCP·Rajamani Krishna, Jasper M van Baten
May 19, 2017·Journal of Chemical Theory and Computation·Ariana Torres-KnoopDavid Dubbeldam
Nov 11, 2017·Dalton Transactions : an International Journal of Inorganic Chemistry·Ji Woong YoonJong-San Chang
Mar 11, 2021·Journal of the American Chemical Society·Avishek DeyNiveen M Khashab
Apr 13, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Sebastián Caro-OrtizThijs J H Vlugt

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