(336e) Molecular Simulation Study for Chiral Separation of Racemic Mixture Conference: AIChE Annual MeetingYear: 2008Proceeding: 2008 AIChE Annual MeetingGroup: Separations DivisionSession: Characterization and Simulation of Novel Membranes and Separations Time: Tuesday, November 18, 2008 - 4:55pm-5:20pm Authors: Liang, J., National University of Singapore and The Singapore-MIT Alliance Fan, Y., National University of Singapore and The Singapore-MIT Alliance Hu, Z., National University of Singapore Jiang, J., National University of Singapore Rajagopalan, R., National University of Singapore Chirality is ubiquitous in living organisms, as nature has evolved to favor one ?handedness? over the other. Many pharmaceutically important drugs are racemic mixtures of chiral enantiomers. Clinical use of an improper enantiomer may cause death; therefore, it is important to separate enantiomers before use. Here, a molecular simulation study is presented for the chiral separation of L/D-tryptophan aqueous mixture by â-cyclodextrin film. Consistent with experimental measurements, D-tryptophan transports more rapidly than L-tryptophan. The chiral selectivity depends on the number density of â-cyclodextrin in the film and on the flow rate of the solution through the film. A slow flow rate is found to give relatively larger separation efficiency. The mechanism responsible for the enantio-discrimination is explored at the molecular scale including the preferential binding and the intermolecular forces between the analyte molecule and â-cyclodextrin. The estimated binding energy is stronger between L-tryptophan and â-cyclodextrin, which gives rise to the observed chiral separation.