Separation of Flexible Enantiomers Using Shear Flow

[2608.14857] Separation of Flexible Enantiomers Using Shear Flow Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:2608.14857 (physics) [Submitted on 14 Aug 2026] Title: Separation of Flexible Enantiomers Using Shear Flow Authors: Minh Nhat Pham , Levi Cherek , J. Daniel Gezelter View a PDF of the paper titled Separation of Flexible Enantiomers Using Shear Flow, by Minh Nhat Pham and 2 other authors View PDF HTML (experimental) Abstract: Mechanical separation of enantiomers is an attractive alternative to synthetic methods for producing enantiopure samples. Shear flow that produces solution vorticity has been shown to be a viable means for separating chiral objects on the micro- to nano-scale due to the tensorial nature of the interactions between chiral objects and the surrounding fluid. A recently-developed theory of molecular pitch characterizes these interactions using the resistance tensor and predicts the shear-induced separation of drug-like molecules from their optimized molecular geometries. We present a molecular dynamics study on the effects of incorporating molecular flexibility into the molecular pitch framework. We also evaluate the potential for enantiomeric separation of two drug molecules: bicalutamide (Casodex) and montelukast sodium (Singulair). Simulations reveal the emergence of flexibility-induced pitch distributions that result from conformational changes occurring in a realistic solvent environment. However, these distributions are weakly influenced by the solvent identity and the shearing process, producing mean scalar pitch values that are close to those from optimized gas phase structures. Despite the opposing effect of translational diffusion at the molecular scale, racemic mixtures of flexible enantiomers show linear rates of separation at the 10 ns timescale, and we predict that cm-scale separation can be achieved within hours. Additionally, we provide estimates for parameters of a Taylor-Couette device for generating laminar shear flow, as well as considerations for future experiments. Subjects: Chemical Physics (physics.chem-ph) ; Soft Condensed Matter (cond-mat.soft) Cite as: arXiv:2608.14857 [physics.chem-ph] (or arXiv:2608.14857v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.2608.14857 Focus to learn more arXiv-issued DOI via DataCite Journal reference: J. Chem. Inf. Model. (2026) 66 (15), 9458-9467 Related DOI : https://doi.org/10.1021/acs.jcim.6c01064 Focus to learn more DOI(s) linking to related resources Submission history From: J. Daniel Gezelter [ view email ] [v1] Fri, 14 Aug 2026 19:53:35 UTC (2,870 KB) Full-text links: Access Paper: View a PDF of the paper titled Separation of Flexible Enantiomers Using Shear Flow, by Minh Nhat Pham and 2 other authors View PDF HTML (experimental) TeX Source view license Current browse context: physics.chem-ph < prev | next > new | recent | 2026-08 Change to browse by: cond-mat cond-mat.soft physics References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... 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