Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework

Authors

  • Zhiwei Qiao,

    1. School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou, China
    2. Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL
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  • Ariana Torres-Knoop,

    1. Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, The Netherlands
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  • David Dubbeldam,

    1. Van ‘t Hoff Institute for Molecular Sciences, University of Amsterdam, Amsterdam, The Netherlands
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  • David Fairen-Jimenez,

    1. Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL
    2. Dept. of Chemical Engineering and Biotechnology, University of Cambridge, Cambridge, U.K
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  • Jian Zhou,

    1. School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology, South China University of Technology, Guangzhou, China
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  • Randall Q. Snurr

    Corresponding author
    1. Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL
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Abstract

Grand canonical Monte Carlo (GCMC) simulations with configurational biasing were used to study the enantioselective adsorption of four alkanols in a homochiral metal-organic framework, known as hybrid organic-inorganic zeolite analogue HOIZA-1. Conventional GCMC simulations are not able to converge satisfactorily for this system due to the tight fit of the chiral alcohols in the narrow pores. However, parallel tempering and parallel mole-fraction GCMC simulations overcome this problem. The simulations show that the enantioselective adsorption of the different (R,S)-alkanols is due to the specific geometry of the chiral molecules relative to the pore size and shape. © 2014 American Institute of Chemical Engineers AIChE J, 60: 2324–2334, 2014

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