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

Zhiwei Qiao, Ariana Torres-Knoop, David Dubbeldam, David Fairen-Jimenez, Jian Zhou, Randall Q Snurr*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)2324-2334
Number of pages11
JournalAICHE Journal
Volume60
Issue number6
DOIs
StatePublished - Jan 1 2014

Keywords

  • Butanol
  • Chiral separation
  • Enantioselectivity
  • Metal-organic framework
  • Molecular simulation

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

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