Advances in Macromolecular Simulation and Modeling

Presentations

• From Micro to Macro: Predicting Polymer Blend Toughness

  ORAL · Invited

  March 4, 2024, 12:30 PM – March 4, 2024, 1:06 PM

  Presenters

  • Debra J Audus

    NIST

  Authors

  • Debra J Audus

    NIST

  • Robert J Ivancic

    NIST, National Institute of Standards and Tech

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• GPU-Accelerated Three-Dimensional Polymer Density-Functional Theory Calculations of Block Copolymer Self-Assembly

  ORAL

  March 4, 2024, 1:06 PM – March 4, 2024, 1:18 PM

  Publication: [1] J. He and Q. Wang, Macromolecules 55, 8931 (2022).
  [2] J. P. Donley et al., J. Chem. Phys. 103, 5061 (1995); A. L. Frischknecht et al., J. Chem. Phys. 117, 10385 (2002).

  Presenters

  • Juntong He

    Colorado State University

  Authors

  • Juntong He

    Colorado State University

  • Qiang Wang

    Colorado State University

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• Langevin Field-Theoretic Simulation for ABC-type Polymer Systems

  ORAL

  March 4, 2024, 1:18 PM – March 4, 2024, 1:30 PM

  Presenters

  • Daeseong Yong

    Korea Institute for Advanced Study

  Authors

  • Daeseong Yong

    Korea Institute for Advanced Study

  • Jaeup Kim

    UNIST

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• Reproducible coarse-grained thermoplastic modeling using flowerMD

  ORAL

  March 4, 2024, 1:30 PM – March 4, 2024, 1:42 PM

  Presenters

  • Eric Jankowski

    Boise State University

  Authors

  • Eric Jankowski

    Boise State University

  • Chris Jones

    Boise State University

  • Rainier Barrett

    Boise State University

  • Marjan Albooyeh

    Boise State University

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• Atomistic and Coarse-Grained Molecular Dynamics Simulations of Epoxy Network Polymers

  ORAL

  March 4, 2024, 1:42 PM – March 4, 2024, 1:54 PM

  Presenters

  • Xi Hao

    Virginia Tech

  Authors

  • Xi Hao

    Virginia Tech

  • Chengyuan Wen

    Zhejiang Ocean University

  • Gary D Seidel

    Virginia Tech

  • Shengfeng Cheng

    Virginia Tech

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• Determining the Limit of Extrapolation for Macromolecular Machine Learning Potentials

  ORAL

  March 4, 2024, 1:54 PM – March 4, 2024, 2:06 PM

  Presenters

  • Natalie E Hooven

    University of Wisconsin - Madison

  Authors

  • Natalie E Hooven

    University of Wisconsin - Madison

  • Rose K Cersonsky

    University of Wisconsin - Madison

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• Capturing Polymer Network Statistics using Branching Random Walks

  ORAL

  March 4, 2024, 2:06 PM – March 4, 2024, 2:18 PM

  Publication: On the first passage time of branching random walks (in preparation)
  Modeling Shortest Paths in Polymeric Networks using Spatial Branching Processes (in preparation)

  Presenters

  • Shaswat Mohanty

    Stanford University

  Authors

  • Shaswat Mohanty

    Stanford University

  • Wei Cai

    Stanford University

  • Zhenyuan Zhang

    Stanford University

  • Jose Blanchet

    Stanford University

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• Mesoscopic modeling of dynamically helical polymers: Cooperative phenomena & topological properties

  ORAL

  March 4, 2024, 2:18 PM – March 4, 2024, 2:30 PM

  Presenters

  • Keerti Chauhan

    Max Planck Institute for Polymer Research

  Authors

  • Keerti Chauhan

    Max Planck Institute for Polymer Research

  • Maurice Schmitt

    Institute of Physics, Johannes Gutenberg University Mainz, 55128 Mainz, Germany

  • Kurt Kremer

    Max Planck Institute for Polymer Research

  • Peter Virnau

    Institute of Physics, Johannes Gutenberg University Mainz, 55128 Mainz, Germany

  • Kostas Daoulas

    Max Planck Institute for Polymer Research

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• Conformation-orientation coupling in helical polymers from atomistic simulations

  ORAL

  March 4, 2024, 2:30 PM – March 4, 2024, 2:42 PM

  Presenters

  • Wenlin Zhang

    Dartmouth College

  Authors

  • Wenlin Zhang

    Dartmouth College

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• Simulation of the Dynamics of Surface-Tethered Linear, Helical, and Bottlebrush Polymers

  ORAL

  March 4, 2024, 2:42 PM – March 4, 2024, 2:54 PM

  Presenters

  • Michael A Hore

    Case Western Reserve University

  Authors

  • Michael A Hore

    Case Western Reserve University

  • Ankit Saha

    Case Western Reserve University

  • Carolyn A Miller

    Case Western Reserve University

  • Nehal Nupnar

    Case Western Reserve University

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• Use of Microcanonical Inflection Point Analysis for Understanding Phase Transitions in Polymer Simulation Results

  ORAL

  March 4, 2024, 2:54 PM – March 4, 2024, 3:06 PM

  Publication: Williams, M.J. Microcanonical Analysis of Helical Homopolymers: Exploring the Density of States and Structural Characteristics. Polymers 2023, 15, 3870. https://doi.org/10.3390/polym15193870
  
  Planned: Microcanonical Analysis of Semiflexible Polymers with Variable Bending Strength and Bending Constraint.

  Presenters

  • Matthew J Williams

    Murray State University

  Authors

  • Matthew J Williams

    Murray State University

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• Effect of branch point fluctuations on dynamics of entangled star polymers: A slip-spring simulation study

  ORAL

  March 4, 2024, 3:06 PM – March 4, 2024, 3:18 PM

  Publication: T. Sato, Y. Gong, and R. G. Larson, Macromolecules, in press (doi: 10.1021/acs.macromol.3c00820).

  Presenters

  • Takeshi Sato

    Institute for Chemical Research, Kyoto University

  Authors

  • Takeshi Sato

    Institute for Chemical Research, Kyoto University

  • Ronald G Larson

    University of Michigan

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• Simulation of block-copolymer-membrane fabrication

  ORAL

  March 4, 2024, 3:18 PM – March 4, 2024, 3:30 PM

  Publication: Simulation of membrane fabrication via solvent evaporation and nonsolvent induced phase separation
  N. Blagojevic and M. Müller, ACS Appl. Mater. Interfaces in press, https://doi.org/10.1021/acsami.3c03126

  Presenters

  • Marcus Müller

    University of Gottingen

  Authors

  • Marcus Müller

    University of Gottingen

  • Niklas Blagojevic

    University of Gottingen

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