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

doi:10.1002/aic.14415

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

Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	2324-2334
Number of pages	11
Journal	AICHE Journal
Volume	60
Issue number	6
DOIs	https://doi.org/10.1002/aic.14415
State	Published - 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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title = "Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework",

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.",

keywords = "Butanol, Chiral separation, Enantioselectivity, Metal-organic framework, Molecular simulation",

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AU - Qiao, Zhiwei

AU - Torres-Knoop, Ariana

AU - Dubbeldam, David

AU - Fairen-Jimenez, David

AU - Zhou, Jian

AU - Snurr, Randall Q

PY - 2014/1/1

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AB - 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.

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