TY - JOUR
T1 - Atomic scale understanding of organic anion separations using ion-exchange resins
AU - Zhang, Difan
AU - Gurunathan, Pradeep
AU - Valentino, Lauren
AU - Lin, Yupo
AU - Rousseau, Roger
AU - Glezakou, Vanda
N1 - Funding Information:
This work was financially sponsored by the U.S. Department of Energy's (DOE's) Bioenergy Technologies Office (BETO). Computational resources were provided by Research Computing at Pacific Northwest National Laboratory and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility. The submitted manuscript was created jointly by University of Chicago Argonne, LLC, Operator of Argonne National Laboratory (?Argonne?). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under contract no. DE-AC02-06CH11357.
Funding Information:
This work was financially sponsored by the U.S. Department of Energy's (DOE's) Bioenergy Technologies Office (BETO) . Computational resources were provided by Research Computing at Pacific Northwest National Laboratory and the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility. The submitted manuscript was created jointly by University of Chicago Argonne, LLC, Operator of Argonne National Laboratory (“Argonne”). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under contract no. DE-AC02-06CH11357.
Publisher Copyright:
© 2020
PY - 2021/4/15
Y1 - 2021/4/15
N2 - 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.
AB - 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.
KW - Electrodeionization
KW - Ion-exchange resin
KW - Molecular dynamics
KW - Organic anion
KW - SAPT
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U2 - 10.1016/j.memsci.2020.118890
DO - 10.1016/j.memsci.2020.118890
M3 - Article
AN - SCOPUS:85095837008
VL - 624
JO - Jornal of Membrane Science
JF - Jornal of Membrane Science
SN - 0376-7388
M1 - 118890
ER -