TY - JOUR
T1 - Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6
AU - Martin-Calvo, Ana
AU - Jose Gutierrez-Sevillano, Juan
AU - Dubbeldam, David
AU - Calero, Sofia
PY - 2019/11/1
Y1 - 2019/11/1
N2 - This simulation study deals with benzene adsorption in the metal azolate framework, MAF-6, and on the inversion of the adsorption behavior in presence of aliphatic alcohols with varying chain length. To this aim, a new set of Lennard-Jones interacting parameters for the MAF structure with benzene, methanol, ethanol, and 1-propanol is developed in order to reproduce experimental adsorption. Pure component and binary benzene/alcohol mixtures are analyzed using Monte Carlo simulations. The distribution of the molecules inside the structure is studied in terms of radial distribution functions, calculated to understand the adsorption mechanisms. Adsorption selectivity provides a better understanding of the effect exerted by the adsorption of alcohols. It is found that the adsorption of benzene from benzene/methanol mixtures is similar to its pure component isotherm. However, for increasing length of the aliphatic chain of the alcohols the adsorption behavior is reversed preventing benzene to be adsorbed. The effect of open metal sites is discarded as main responsible for the preferential adsorption of alcohols, while the entropy and the molecular packing of alcohols are revealed as the reason for the different adsorption behavior of benzene.
AB - This simulation study deals with benzene adsorption in the metal azolate framework, MAF-6, and on the inversion of the adsorption behavior in presence of aliphatic alcohols with varying chain length. To this aim, a new set of Lennard-Jones interacting parameters for the MAF structure with benzene, methanol, ethanol, and 1-propanol is developed in order to reproduce experimental adsorption. Pure component and binary benzene/alcohol mixtures are analyzed using Monte Carlo simulations. The distribution of the molecules inside the structure is studied in terms of radial distribution functions, calculated to understand the adsorption mechanisms. Adsorption selectivity provides a better understanding of the effect exerted by the adsorption of alcohols. It is found that the adsorption of benzene from benzene/methanol mixtures is similar to its pure component isotherm. However, for increasing length of the aliphatic chain of the alcohols the adsorption behavior is reversed preventing benzene to be adsorbed. The effect of open metal sites is discarded as main responsible for the preferential adsorption of alcohols, while the entropy and the molecular packing of alcohols are revealed as the reason for the different adsorption behavior of benzene.
KW - adsorption
KW - alcohol
KW - benzene
KW - packing
UR - http://www.scopus.com/inward/record.url?scp=85088923835&partnerID=8YFLogxK
U2 - 10.1002/adts.201900112
DO - 10.1002/adts.201900112
M3 - Article
VL - 2
JO - Advanced Theory and Simulations
JF - Advanced Theory and Simulations
SN - 2513-0390
IS - 11
M1 - 1900112
ER -