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- W2108535835 endingPage "2334" @default.
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- W2108535835 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" @default.
- W2108535835 created "2016-06-24" @default.
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- W2108535835 date "2014-03-01" @default.
- W2108535835 modified "2023-10-18" @default.
- W2108535835 title "Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework" @default.
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- W2108535835 doi "https://doi.org/10.1002/aic.14415" @default.
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