Transport and Separation Phenomena in Polymer Membranes and Molecular Materials: Computation
FOCUS · N32 · ID: 2154132
Presentations
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Predicting Covalent Organic Framework (COF) Membrane Performance by Mapping Molecular Interactions in Mixed Solvents via Atomistic Modeling
ORAL · Invited
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Presenters
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Katie D Li-Oakey
University of Wyoming
Authors
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Katie D Li-Oakey
University of Wyoming
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Ion-ion Separations in Biomimetic Water Channels
ORAL
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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
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Tyler J Duncan
The University of Texas at Austin, University of Texas at Austin
Authors
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Tyler J Duncan
The University of Texas at Austin, University of Texas at Austin
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Harekrushna Behera
The University of Texas at Austin
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Paul R Irving
The University of Texas at Austin, University of Texas at Austin
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Nico Marioni
The University of Texas at Austin, University of Texas at Austin
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Harnoor S Sachar
The University of Texas at Austin, University of Texas at Austin
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Meron Y. Tadesse
University of Texas at Austin, The University of Texas at Austin
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Zidan Zhang
The University of Texas at Austin, University of Texas at Austin
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Everett S Zofchak
The University of Texas at Austin, University of Texas at Austin
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Manish Kumar
University of Texas, The University of Texas at Austin, University of Texas at Austin
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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
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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
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Ramón González-Pérez
University of Notre Dame
Authors
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Ramón González-Pérez
University of Notre Dame
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Alexander W Dowling
University of Notre Dame
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William A Phillip
University of Notre Dame
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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
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Presenters
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Mizuki Kamata
University of California, Santa Barbara
Authors
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Mizuki Kamata
University of California, Santa Barbara
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Amalie L Frischknecht
Sandia National Laboratories
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Kris T Delaney
University of California, Santa Barbara
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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
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Presenters
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Samuel J Layding
University of Pennsylvania
Authors
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Samuel J Layding
University of Pennsylvania
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Gabrielle Dobkin
University of Pennsylvania
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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
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Presenters
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Nico Marioni
The University of Texas at Austin, University of Texas at Austin
Authors
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Nico Marioni
The University of Texas at Austin, University of Texas at Austin
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Oscar Nordness
University of California, Santa Barbara
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Rahul Sujanani
University of California, Santa Barbara, UCSB
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Akhila Rajesh
The University of Texas at Austin
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Zidan Zhang
The University of Texas at Austin, University of Texas at Austin
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Benny D Freeman
University of Texas at Austin, The University of Texas at Austin
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Rachel A Segalman
University of California, Santa Barbara
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Raphaële J Clément
University of California, Santa Barbara, UCSB
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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
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Presenters
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Baicheng Mei
University of Illinois at Urbana-Champaign
Authors
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Baicheng Mei
University of Illinois at Urbana-Champaign
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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
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Presenters
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Janani Sampath
University of Florida
Authors
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Janani Sampath
University of Florida
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Impact of Morphology on Water Dynamics in Hydrated Copolymers for Proton Exchange Membranes
ORAL
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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
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Max S Win
University of Pennsylvania
Authors
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Max S Win
University of Pennsylvania
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Amalie L Frischknecht
Sandia National Laboratories
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Karen I Winey
University of Pennsylvania
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Victoria S Lee
University of Pennsylvania
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Finding non-aqueous proton conductors for polymer-based electrolytes using density functional theory
ORAL
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Presenters
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Yifan Liu
oak ridge national lab
Authors
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Yifan Liu
oak ridge national lab
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Valentino R Cooper
Oak Ridge National Lab
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Computational Analysis of Small Angle Scattering Measurements on Polymer Membranes
ORAL
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Presenters
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Stephen Kronenberger
University of Delaware
Authors
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Stephen Kronenberger
University of Delaware
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Nitant Gupta
University of Delaware
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Jason Madinya
University of Delaware
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Arthi Jayaraman
University of Delaware
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Polyethylene-block-polyacrylate based block copolymers for high ionic conductivity polymer electrolytes
ORAL
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Presenters
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Maninderjeet Singh
University of Houston
Authors
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Maninderjeet Singh
University of Houston
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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
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Eva Harth
University of Houston
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Siddharaj Dabade
University of Houston
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