Atomic scale understanding of organic anion separations using ion-exchange resins

Difan Zhang, Pradeep Gurunathan, Lauren Valentino, Yupo Lin, Roger Rousseau, Vanda Glezakou

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


A combination of ab initio and classical molecular dynamic simulations was used to explore the adsorption/desorption and diffusion characteristics of ion-exchange resins for extraction of organic anions in electrically-driven separation processes. We considered two classes of carboxylate mixtures that are commonly encountered in bioprocessing separations: a short chain fatty acid mixture (acetate/butyrate) and an aromatic mixture (ferulate/coumarate). The suitability of several resin materials including PFC100E, IRC86, PFA444 and IRA67 was interrogated. The decomposition of the interaction energies by the symmetry-adapted perturbation theory and the classical molecular dynamic simulations of organic diffusion together reveal that the geometries of the organic anions and the functional groups of the resins, as well as their Columbic interactions, are the controlling factors in the diffusion process of the organic compounds in these resins. Classical simulations also show that modifying the functionality of resin beads, the magnitude of electric fields, and the ratio of organic mixtures may provide an effective way to control the diffusion rate and obtain selective separation of these organic mixtures. Finally, a general suggestion for favorable separation conditions is summarized.

Original languageEnglish
Article number118890
JournalJournal of Membrane Science
Publication statusPublished - Apr 15 2021


  • Electrodeionization
  • Ion-exchange resin
  • Molecular dynamics
  • Organic anion
  • SAPT

ASJC Scopus subject areas

  • Biochemistry
  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Filtration and Separation

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