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Related Experiment Video

Updated: Jun 13, 2026

Ensemble Force Spectroscopy by Shear Forces

Ensemble Force Spectroscopy by Shear Forces

Published on: July 26, 2022

Separation of Flexible Enantiomers Using Shear Flow.

Minh Nhat Pham¹, Levi Cherek¹, J Daniel Gezelter¹

¹Department of Chemistry and Biochemistry, University of Notre Dame, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, United States.

Journal of Chemical Information and Modeling

|June 11, 2026

Summary

This study explores using shear flow for enantiomer separation, finding molecular flexibility aids separation rates. Flexible drug molecules can be separated efficiently using this method, with potential for large-scale applications.

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Area of Science:

Chiral chemistry
Physical chemistry
Computational chemistry

Background:

Mechanical separation of enantiomers offers an alternative to synthetic routes.
Shear flow-induced solution vorticity can separate chiral objects based on fluid interactions.
Molecular pitch theory characterizes chiral-fluid interactions and predicts shear-induced separation.

Purpose of the Study:

To investigate the impact of molecular flexibility on the molecular pitch framework for enantiomer separation.
To evaluate the enantiomeric separation potential of bicalutamide and montelukast sodium using molecular dynamics.
To assess the influence of solvent and shearing on flexibility-induced pitch distributions.

Main Methods:

Molecular dynamics simulations were employed to study flexible enantiomers.
The molecular pitch framework was adapted to incorporate molecular flexibility.
Simulations were performed in a realistic solvent environment.

Main Results:

Flexibility-induced pitch distributions emerged due to conformational changes in solvent.
Solvent identity and shearing had minimal influence on pitch distributions.
Racemic mixtures of flexible enantiomers showed linear separation rates within 2 ns.

Conclusions:

Molecular flexibility enhances enantiomeric separation rates in shear flow.
The developed framework predicts efficient separation of flexible drug molecules.
Experimental parameters for Taylor-Couette devices were estimated for potential applications.