Transport and Separation Phenomena in Polymer Membranes and Molecular Materials: Computation

Presentations

• Predicting Covalent Organic Framework (COF) Membrane Performance by Mapping Molecular Interactions in Mixed Solvents via Atomistic Modeling

  ORAL · Invited

  March 6, 2024, 11:30 AM – March 6, 2024, 12:06 PM

  Presenters

  • Katie D Li-Oakey

    • University of Wyoming

  Authors

  • Katie D Li-Oakey

    • University of Wyoming

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• Ion-ion Separations in Biomimetic Water Channels

  ORAL

  March 6, 2024, 12:06 PM – March 6, 2024, 12:18 PM

  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

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• Characterization of ion binding guided by ∆∆G and mobility calculations in ethylene oxide-rich environments

  ORAL

  March 6, 2024, 12:18 PM – March 6, 2024, 12:30 PM

  Publication: González-Pérez, R., Adams, S., Dowling, A. W., Phillip, W. A., and Whitmer, J. K. (2023). Thermodynamics of Li+–Crown Ether Interactions in Aqueous Solvent. The Journal of Physical Chemistry A.

  Presenters

  • Ramón González-Pérez

    • University of Notre Dame

  Authors

  • Ramón González-Pérez

    • University of Notre Dame

  • Alexander W Dowling

    • University of Notre Dame

  • William A Phillip

    • University of Notre Dame

  • Jonathan K Whitmer

    • University of Notre Dame

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• Studies of Li ion conduction mechanism for zwitterionic polymer electrolytes using molecular dynamics simulations

  ORAL

  March 6, 2024, 12:30 PM – March 6, 2024, 12:42 PM

  Presenters

  • Mizuki Kamata

    • University of California, Santa Barbara

  Authors

  • Mizuki Kamata

    • University of California, Santa Barbara

  • Amalie L Frischknecht

    • Sandia National Laboratories

  • Kris T Delaney

    • University of California, Santa Barbara

  • Glenn H Fredrickson

    • University of California, Santa Barbara

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• Gas permeance in polymer membranes: computational approaches near and far from ideal behavior

  ORAL

  March 6, 2024, 12:42 PM – March 6, 2024, 12:54 PM

  Presenters

  • Samuel J Layding

    • University of Pennsylvania

  Authors

  • Samuel J Layding

    • University of Pennsylvania

  • Gabrielle Dobkin

    • University of Pennsylvania

  • Robert A Riggleman

    • University of Pennsylvania

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• Role of hydration on ion transport in the transition from dry to wet salt-doped PEO

  ORAL

  March 6, 2024, 12:54 PM – March 6, 2024, 1:06 PM

  Presenters

  • Nico Marioni

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

  Authors

  • Nico Marioni

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

  • Oscar Nordness

    • University of California, Santa Barbara

  • Rahul Sujanani

    • University of California, Santa Barbara
    • UCSB

  • Akhila Rajesh

    • The University of Texas at Austin

  • Zidan Zhang

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

  • Benny D Freeman

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

  • Rachel A Segalman

    • University of California, Santa Barbara

  • Raphaële J Clément

    • University of California, Santa Barbara
    • UCSB

  • Venkatraghavan Ganesan

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

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• Microscopic theory of the effects of penetrant shape on activated dynamics and selectivity in polymer melts and crosslinked networks

  ORAL

  March 6, 2024, 1:06 PM – March 6, 2024, 1:18 PM

  Presenters

  • Baicheng Mei

    • University of Illinois at Urbana-Champaign

  Authors

  • Baicheng Mei

    • University of Illinois at Urbana-Champaign

  • Kenneth S Schweizer

    • University of Illinois at Urbana Champaign
    • University of Illinois at Urbana-Champaign
    • University of Illinois at Urbana-Champai
    • University of Illinois Urbana-Champaign

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• Investigating the effect of hydration ratios on hydroxide conductivity in anion exchange membranes from non-reactive molecular dynamics simulations

  ORAL

  March 6, 2024, 1:18 PM – March 6, 2024, 1:30 PM

  Presenters

  • Janani Sampath

    • University of Florida

  Authors

  • Janani Sampath

    • University of Florida

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• Impact of Morphology on Water Dynamics in Hydrated Copolymers for Proton Exchange Membranes

  ORAL

  March 6, 2024, 1:30 PM – March 6, 2024, 1:42 PM

  Publication: M.S. Win, K.I. Winey, and A.L. Frischknecht. Morphology-Diffusivity Relationships in Fluorine-Free Random Terpolymers for Proton Exchange Membranes. Macromolecules, in review.

  Presenters

  • Max S Win

    • University of Pennsylvania

  Authors

  • Max S Win

    • University of Pennsylvania

  • Amalie L Frischknecht

    • Sandia National Laboratories

  • Karen I Winey

    • University of Pennsylvania

  • Victoria S Lee

    • University of Pennsylvania

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• Finding non-aqueous proton conductors for polymer-based electrolytes using density functional theory

  ORAL

  March 6, 2024, 1:42 PM – March 6, 2024, 1:54 PM

  Presenters

  • Yifan Liu

    • oak ridge national lab

  Authors

  • Yifan Liu

    • oak ridge national lab

  • Valentino R Cooper

    • Oak Ridge National Lab

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• Computational Analysis of Small Angle Scattering Measurements on Polymer Membranes

  ORAL

  March 6, 2024, 1:54 PM – March 6, 2024, 2:06 PM

  Presenters

  • Stephen Kronenberger

    • University of Delaware

  Authors

  • Stephen Kronenberger

    • University of Delaware

  • Nitant Gupta

    • University of Delaware

  • Jason Madinya

    • University of Delaware

  • Arthi Jayaraman

    • University of Delaware

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• Polyethylene-block-polyacrylate based block copolymers for high ionic conductivity polymer electrolytes

  ORAL

  March 6, 2024, 2:06 PM – March 6, 2024, 2:18 PM

  Presenters

  • Maninderjeet Singh

    • University of Houston

  Authors

  • Maninderjeet Singh

    • University of Houston

  • Alamgir Karim

    • University of Houston
    • William A. Brookshire Department of Chemical and Biomolecular Engineering,University of Houston
    • William A. Brookshire Department of Chemical and Biomolecular Engineering, University of Houston

  • Eva Harth

    • University of Houston

  • Siddharaj Dabade

    • University of Houston

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