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) |
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Pages (from-to) | 2324-2334 |
Number of pages | 11 |
Journal | AIChE Journal |
Volume | 60 |
Issue number | 6 |
DOIs | |
State | Published - Jun 2014 |
Keywords
- Butanol
- Chiral separation
- Enantioselectivity
- Metal-organic framework
- Molecular simulation
ASJC Scopus subject areas
- Biotechnology
- Environmental Engineering
- Chemical Engineering(all)