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Simulation-based and Theoretical Insights into Polymer Physics

ORAL · W15 · ID: 1081886

Presentations

  • Molecularly informed field theoretic models of surfactant formulations

    ORAL

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    Presenters

    • My Nguyen

      University of California, Santa Barbara

    Authors

    • My Nguyen

      University of California, Santa Barbara

    • Kevin Shen

      University of California, Santa Barbara

    • Nicholas Sherck

      BASF

    • Stephan Koehler

      BASF

    • Rohini Gupta

      BASF

    • Kris T Delaney

      University of California, Santa Barbara

    • M. Scott Shell

      Univeristy of California, Santa Barbara, University of California, Santa Barbara

    • Glenn H Fredrickson

      University of California, Santa Barbara

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  • Multiscale modeling of viscosity index improver (VII) polymers

    ORAL

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    Presenters

    • Charles Li

      University of California, Santa Barbara

    Authors

    • Charles Li

      University of California, Santa Barbara

    • M. Scott Shell

      Univeristy of California, Santa Barbara, University of California, Santa Barbara

    • Glenn H Fredrickson

      University of California, Santa Barbara

    • Kris T Delaney

      University of California, Santa Barbara

    View abstract →

  • Molecular-Dynamics Simulations of the Glass Transition in Hydrated Nafion Membranes

    ORAL

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    Publication: [1]. S. Sengupta, R. Pant, P. Komarov, A. Venkatnathan, A.V. Lyulin, Atomistic Simulation Study of the Hydrated Structure and Transport Dynamics of a Novel Multi Acid Side Chain Polyelectrolyte Membrane, Int. J. Hydrogen Energy, 42, 27254-27268, 2017.<br>[2]. S. Sengupta and A. V. Lyulin, Molecular Dynamics Simulations of Substrate Hydrophilicity and Confinement Effects in Capped Nafion Films, J. Phys. Chem. B, 122, 6107-6119, 2018.<br>[3]. S. Sengupta, A.V. Lyulin, G. Kritikos, K. Karatasos, A. Venkatnathan, R. Pant, P. Komarov, Multiscale modelling examples: new polyelectrolyte nanocomposite membranes for perspective fuel cells and flow batteries, in "Theory and Modelling of Polymer Nanocomposites, V. Ginzburg, L. Hall, Eds, Chapter 6, Springer series in Mater. Sci., 2021.<br>[4]. A. V. Lyulin S. Sengupta, A. Varghese, P. Komarov and A. Venkatnathan, Effect of annealing on structure and diffusion in hydrated Nafion membranes, ACS Appl. Polym. Mater., 2, 5058-5066, 2020.

    Presenters

    • Alexey Lyulin

      Eindhoven University of Technology

    Authors

    • Alexey Lyulin

      Eindhoven University of Technology

    • Soumyadipta Sengupta

      Netherlands Org Scientific Res

    • Anna Varughese

      Department of Chemistry and Centre for Energy Science, Indian Institute of Science Education and Research, Pune 411008, Maharashtra, India

    • Pavel Komarov

      A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow 119991, Russia

    • Arun Venkatnathan

      Department of Chemistry and Centre for Energy Science, Indian Institute ofScience Education and Research, Pune 411008, Maharashtra, India

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  • Influence of Photo-induced bond-breaking and bond-formation on phase separation kinetics polymeric fluids: DPD simulation insights

    ORAL

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    Publication: 1. Photo-induced bond breaking during phase separation kinetics of block copolymer melts: A dissipative particle dynamics study; Ashish Kumar Singh, Avinash Chauhan, Sanjay Puri, Awaneesh Singh; Soft Matter, Vol. 17 (7), 1802-1813 (2021)<br><br>2. DPD simulation insights on the structural changes and growth kinetics of polymeric fluids under random photo illumination; Ashish Kumar Singh, Avinash Chauhan, Sanjay Puri, Awaneesh Singh; Preprint (2022)

    Presenters

    • Awaneesh Singh

      Indian Institute of Technology (BHU)

    Authors

    • Awaneesh Singh

      Indian Institute of Technology (BHU)

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  • Open-source Code for Langevin Field-Theoretic Simulation

    ORAL

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    Publication: Daeseong Yong and Jaeup U. Kim, Accelerating Langevin Field-Theoretic Simulation of Polymers with Deep Learning, Macromolecules, 55, 6505–6515 (2022)

    Presenters

    • Daeseong Yong

      Korea Institute for Advanced Study

    Authors

    • Daeseong Yong

      Korea Institute for Advanced Study

    • Wonjun Kang

      Ulsan Natl Inst of Sci & Tech, UNIST

    • Jaeup Kim

      Ulsan Natl Inst of Sci & Tech, UNIST

    View abstract →