Sulfonated polybenzimidazole membrane with graphene oxide additive for 2,3-butanediol/water separation: A molecular simulation

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Abstract

Membrane separation for 2,3-butanediol (2,3-BDO) recovery from fermentation broth is highly valued for sustainable and renewable processes, but it requires efficient membrane materials. This work evaluates the sulfonated polybenzimidazole (sPBI) and its graphene oxide (GO) doped composite membrane for separating 2,3-BDO and water via atomistic simulations. Density functional theory calculations are applied to identify various forms of sPBI structures and quantify their binding interactions with 2,3-BDO and water. Classical molecular dynamic simulations are used to evaluate the structural changes, diffusivity, and selectivity of 2,3-BDO and water in different sPBI models, GO surfaces, and GO-doped sPBI composite models. Our results suggest that sPBI slightly increases the crystallinity of the membrane structures, enhances the adsorption strength for both 2,3-BDO and water, and improves the water/2,3-BDO selectivity by 2–3 times. The GO surfaces display a maximum selectivity at a surface coverage of 0.1–0.15 for both hydroxyl and epoxy surface groups. The addition of GO flakes to sPBI creates new interaction sites for 2,3-BDO and water at the interface of sPBI and GO, and the water/2,3-BDO selectivity of GO-doped sPBI models is further increased up to 3 times. This work illustrates how the integrated addition of sPBI and GO flakes offers a promising approach to selective separation of 2,3-BDO and water, providing theoretical guidance for polybenzimidazole-based membranes in the potential application of 2,3-BDO recovery.

Original languageEnglish
Article number123312
JournalJournal of Membrane Science
Volume713
DOIs
StatePublished - Jan 2025

Funding

This work was financially sponsored by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (BETO), the Bioprocessing Separations Consortium under project 69047. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science user facility operated under contract no. DE-AC02-05CH11231. PNNL is operated by Battelle for the US Department of Energy under Contract DE-AC05-76RL01830. ORNL is operated by UT-Battelle under contract no. DE-AC05-00OR22725 with the U.S. Department of Energy. This work was financially sponsored by the U.S. Department of Energy (DOE), Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (BETO), project 69047. Computational resources were provided by the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science user facility operated under contract no. DE-AC02-05CH11231. PNNL is operated by Battelle for the US Department of Energy under Contract DE-AC05-76RL01830. ORNL is operated by UT-Battelle under contract no. DE-AC05-00OR22725 with the U.S. Department of Energy.

FundersFunder number
Bioprocessing Separations Consortium
Office of Energy Efficiency and Renewable Energy
Bioenergy Technologies Office69047
Bioenergy Technologies Office
Office of ScienceDE-AC02-05CH11231
Office of Science
U.S. Department of EnergyDE-AC05-76RL01830
U.S. Department of Energy
UT-BattelleDE-AC05-00OR22725
UT-Battelle

    Keywords

    • 2,3-butanediol
    • Graphene oxide
    • Molecular dynamics
    • Polybenzimidazole
    • Separation

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