Ion-ion Separations in Biomimetic Water Channels

ORAL

Abstract

Demand for critical elements has increased exponentially as the implementation of batteries (Li) and solid-state devices (Nd, Tb, & Eu) have become ubiquitous. A key limiting step in the extraction of these critical elements is understanding ion-membrane interactions that result in high permselectivies. Through molecular dynamics simulations, we analyze an energy efficient and environmentally beneficial membranes for ion-ion separations that are embedded with artificial water channels. Such channels display angstrom-scale separations and tunable ion-ligand binding energies that mimic transmembrane proteins. Using the ligand-appended pillarene chemistry, we have implemented a range of techniques to evaluate ion transport and correlated the effects of channel chemistry to ion permselectivity. The combination of these techniques bridge monomer-ion interactions, which can be resolved on a very fast timescales, to ion-channel interactions that must be resolved through non-equilibrium or milestoning methods due to larger timescales.

*This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences Energy Frontier Research Centers program under Award Number DE-SC0023265.

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Publication: (Planned) Behera, H.; Duncan, T.; Samineni, L.; Oh, H.; Ganesan, V.; Kumar, M. Voltage-Gated Lanthanide Selective Supramolecular Membrane Channels.
(Planned) Behera, H.; Duncan, T. J.; Samineni, L.; Oh, H.; Yao, C.; Ganesan, V.; Kumar, M. Lithium Selective Supramolecular Membrane Channels: A Sustainable Approach to Lithium Extraction and Mining.
(Planned) Duncan, T. J.; Behera, H.; Zhang, Z.; Marioni, N.; Kadulkar, S.; Sachar, H.; Zofchak, E.; Kumar, M.; Ganesan, V. Side-Chain and Ring-Size Effects on Permeability in Diphenyl Phosphine-Appended Pillarene.

Presenters

  • Tyler J Duncan

    • The University of Texas at Austin
    • University of Texas at Austin

Authors

  • Tyler J Duncan

    • The University of Texas at Austin
    • University of Texas at Austin

  • Harekrushna Behera

    • The University of Texas at Austin

  • Paul R Irving

    • The University of Texas at Austin
    • University of Texas at Austin

  • Nico Marioni

    • The University of Texas at Austin
    • University of Texas at Austin

  • Harnoor S Sachar

    • The University of Texas at Austin
    • University of Texas at Austin

  • Meron Y. Tadesse

    • University of Texas at Austin
    • The University of Texas at Austin

  • Zidan Zhang

    • The University of Texas at Austin
    • University of Texas at Austin

  • Everett S Zofchak

    • The University of Texas at Austin
    • University of Texas at Austin

  • Manish Kumar

    • University of Texas
    • The University of Texas at Austin
    • University of Texas at Austin

  • Venkatraghavan Ganesan

    • University of Texas at Austin
    • The University of Texas at Austin