Polymer Physics Insights from Computational, Theoretical, and Data-Driven Methods I

Presentations

• Uncovering Mechanisms of Polymer Assembly and Ion Dynamics Using Coarse-Graining and Advanced Sampling

  ORAL · Invited

  March 20, 2025, 6:00 PM – March 20, 2025, 6:36 PM

  Presenters

  • Jonathan K Whitmer

    University of Notre Dame

  Authors

  • Jonathan K Whitmer

    University of Notre Dame

  View abstract →

• A Generalized Einstein Relation for Markovian Friction Coefficients from Molecular Trajectories

  ORAL

  March 20, 2025, 6:36 PM – March 20, 2025, 6:48 PM

  Publication: J. M. Hall, and M. G. Guenza, A Generalized Einstein Relation for Markovian Friction Coefficients from Molecular Trajectories (PRL, submitted - 2024).

  Presenters

  • Jesse M Hall

    University of Oregon

  Authors

  • Marina G Guenza

    University of Oregon

  • Jesse M Hall

    University of Oregon

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• Rapid Analysis of Polymer Structure and Inverse Design Strategy (RAPSIDY) Method for Exploration of Pentablock Copolymer Melt Phase Behavior

  ORAL

  March 20, 2025, 6:48 PM – March 20, 2025, 7:00 PM

  Publication: Liao, V., Myers, T., Jayaraman, A., Soft Matt., 20, 8246-8259 (2024). "A computational method for rapid analysis polymer structure and inverse design strategy (RAPSIDY)". doi: 10.1039/d4sm01037j

  Presenters

  • Tristan Myers

    University of Delaware

  Authors

  • Tristan Myers

    University of Delaware

  • Vinson Liao

    University of Delaware

  • Arthi Jayaraman

    University of Delaware

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• Software toolkits for in silico screening of polymer excipients used in small molecule formulation and drug delivery.

  ORAL

  March 20, 2025, 7:00 PM – March 20, 2025, 7:12 PM

  Presenters

  • Hannah N Turney

    King's College London

  Authors

  • Hannah N Turney

    King's College London

  • Micaela Matta

    King's College London

  View abstract →

• Including Ion Solvation in Coarse-Grained Polymer Models with Drude Oscillators

  ORAL

  March 20, 2025, 7:12 PM – March 20, 2025, 7:24 PM

  Presenters

  • Lisa M Hall

    Ohio State University

  Authors

  • Mengdi Fan

    Ohio State University

  • Lisa M Hall

    Ohio State University

  View abstract →

• Automated Workflow for Coarse-Grained MD Simulations of Block Copolymer Self-Assembly

  ORAL

  March 20, 2025, 7:24 PM – March 20, 2025, 7:36 PM

  Presenters

  • Akshay Malik

    Colorado State University

  Authors

  • Akshay Malik

    Colorado State University

  • Qiang Wang

    Colorado State University

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• Insights into the mechanical and interfacial behaviors of functional polymers from predictive coarse-grained modeling

  ORAL

  March 20, 2025, 7:36 PM – March 20, 2025, 7:48 PM

  Presenters

  • Wenjie Xia

    Iowa State University

  Authors

  • Wenjie Xia

    Iowa State University

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• Molecular dynamics simulation of the thermo-mechanical properties of helicene-siloxane based alternating co-polymers

  ORAL

  March 20, 2025, 7:48 PM – March 20, 2025, 8:00 PM

  Presenters

  • Selemon Bekele

    Air Force Research Laboratory

  Authors

  • Selemon Bekele

    Air Force Research Laboratory

  • Jordan Winetrout

    University of Colorado, Boulder

  • Davide Simone

    Air Force Research Laboratory

  • Vikas Varshney

    Air Force Research Laboratory

  View abstract →

• Combination of Linear Discriminant Analysis and All-Atom Molecular Dynamics Simulations for Probing the Electrokinetics in Polyelectrolyte-Brush-Grafted Nanochannels

  ORAL

  March 20, 2025, 8:00 PM – March 20, 2025, 8:12 PM

  Presenters

  • Siddhartha Das

    University of Maryland College Park

  Authors

  • Siddhartha Das

    University of Maryland College Park

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• Predicting Thermal Stability of Polyimides via Reactive Molecular Dynamics

  ORAL

  March 20, 2025, 8:12 PM – March 20, 2025, 8:24 PM

  Presenters

  • Cody T Bezik

    Air Force Research Laboratory

  Authors

  • Cody T Bezik

    Air Force Research Laboratory

  • Aniruddh Vashisth

    University of Washington

  • Vikas Varshney

    Air Force Research Laboratory

  View abstract →

• Data-Driven Analysis of the Internal Motions of a Thermoresponsive Single Chain Nanoparticle (SCNP)

  ORAL

  March 20, 2025, 8:24 PM – March 20, 2025, 8:36 PM

  Presenters

  • Michael J. A. Hore

    Case Western Reserve University

  Authors

  • Michael J. A. Hore

    Case Western Reserve University

  View abstract →

• A fast transferable method for predicting the glass transition from chemical structure, applied to poly(aryl ether ketone)s

  ORAL

  March 20, 2025, 8:36 PM – March 20, 2025, 8:48 PM

  Publication: Manuscript with this title submitted for publication.

  Presenters

  • Peter D Olmsted

    Georgetown University

  Authors

  • Peter D Olmsted

    Georgetown University

  • Johan Mattsson

    Leeds University, University of Leeds

  • Sebastien Brierley-Croft

    Leeds University

  • Richard Mandle

    Leeds University

  • Peter J Hine

    Leeds University

  • Adam Chaplin

    Victrex PLC

  • John Grasmeder

    Victrex PLC

  View abstract →

• Abstract Withdrawn

  ORAL Withdrawn

  March 20, 2025, 8:48 PM – March 20, 2025, 9:00 PM

  View abstract →