Focus Session: Theory and Simulations of Macromolecules II - From Atomistic to Coarse Grained Models

Presentations

• Hierarchical Modeling of Polymer/Solid Interfaces: From Ab-initio Calculations to Atomistic up to Coarse-grained Simulations

  ORAL

  March 3, 2014, 11:15 AM – March 3, 2014, 11:27 AM

  Authors

  • Vagelis Harmandaris

    • University of Crete

  • Karen Johnston

    • University of Strathclyde

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• Exploring the Limits of the Iterative Boltzmann Inversion

  ORAL

  March 3, 2014, 11:27 AM – March 3, 2014, 11:39 AM

  Authors

  • Roland Faller

    • UC Davis
    • University of California, Davis

  • Beste Bayramoglu

    • Izmir Institute of Technology

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• Coarse graining of atactic polystyrene and its derivatives

  ORAL

  March 3, 2014, 11:39 AM – March 3, 2014, 11:51 AM

  Authors

  • Anupriya Agrawal

    • Clemson University

  • Dvora Perahia

    • Clemson University
    • Clemson University Clemson SC 29634
    • Clemson University, Clemson,SC,29634

  • Gary Grest

    • Sandia National Laboratories
    • Sandia National Laboratories, Albuquerque, NM

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• Coarse Grained Simulations of Entangled Polymer Dynamics

  ORAL

  March 3, 2014, 11:51 AM – March 3, 2014, 12:03 PM

  Authors

  • Abelardo Ramirez-Hernandez

    • Argonne National Laboratory

  • Marat Andreev

    • Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology

  • Jay D. Schieber

    • Center for Molecular Study of Condensed Soft Matter, Illinois Institute of Technology

  • Juan J. de Pablo

    • Inistitute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering, U. Chicago
    • Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • The University of Chicago and Argonne National Laboratory
    • Institute for Molecular Engineering, The University of Chicago

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• Systematic coarse-graining of the wormlike chain model for dynamic simulations

  ORAL

  March 3, 2014, 12:03 PM – March 3, 2014, 12:15 PM

  Authors

  • Elena Koslover

    • Stanford University

  • Andrew Spakowitz

    • Stanford University

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• Multiresolution Modeling of Polymer Solutions: Wavelet-Based Coarse-Graining and Reverse-Mapping

  ORAL

  March 3, 2014, 12:15 PM – March 3, 2014, 12:27 PM

  Authors

  • Ahmed Ismail

    • RWTH Aachen University

  • Carl Simon Adorf

    • RWTH Aachen University

  • Animesh Agarwal

    • RWTH Aachen University

  • Christopher R. Iacovella

    • Vanderbilt University

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• ABSTRACT WITHDRAWN

  March 3, 2014, 12:27 PM – March 3, 2014, 12:39 PM

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• Coarse-graining using the relative entropy and simplex-based optimization methods in VOTCA

  ORAL

  March 3, 2014, 12:39 PM – March 3, 2014, 12:51 PM

  Authors

  • Victor R\"uhle

    • Department of Chemistry, University of Cambridge, Cambridge

  • Mara Jochum

    • MPI-P, Mainz, Germany

  • Konstantin Koschke

    • MPI-P, Mainz, Germany

  • N.R. Aluru

    • Beckman Institute for Advanced Science and Technology, Univ. of Illinois at Urbana-Champaign, Urbana, IL, USA
    • Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign

  • Kurt Kremer

    • Max-Planck Institute for Polymer Research
    • MPI-P, Mainz, Germany

  • S.Y. Mashayak

    • Beckman Institute for Advanced Science and Technology, Univ. of Illinois at Urbana-Champaign, Urbana, IL, USA
    • Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign

  • Christoph Junghans

    • Theory Division, LANL, Los Alamos, NM, USA

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• Mesoscale simulation of entangled polymers: Part I. Coarse-Grained level Tunable DPD

  ORAL

  March 3, 2014, 12:51 PM – March 3, 2014, 1:03 PM

  Authors

  • Joao Maia

    • Case Western Reserve Univ
    • Case Western Reserve University

  • Shagahyegh Khani

    • Case Western Reserve University

  • Mikio Yamanoi

    • Case Western Reserve University

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• Mesoscale simulation of entangled polymers: Part II. Lowe-Andersen thermostat

  ORAL

  March 3, 2014, 1:03 PM – March 3, 2014, 1:15 PM

  Authors

  • Shagahyegh Khani

    • Case Western Reserve University

  • Mikio Yamanoi

    • Case Western Reserve University

  • Joao Maia

    • Case Western Reserve Univ
    • Case Western Reserve University

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• Persistent Contacts Along the Primitive Path

  ORAL

  March 3, 2014, 1:15 PM – March 3, 2014, 1:27 PM

  Authors

  • Scott Milner

    • Penn State University

  • Jing Cao

    • Penn State University

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• Viscoelastic hydrodynamic interactions and anomalous CM diffusion in polymer melts

  ORAL

  March 3, 2014, 1:27 PM – March 3, 2014, 1:39 PM

  Authors

  • Hendrik Meyer

    • Institut Charles Sadron, CNRS and Universite de Strasbourg, France

  • Jean Farago

    • Institut Charles Sadron, CNRS and Universite de Strasbourg, France

  • A.N. Semenov

    • Institut Charles Sadron, CNRS and Universite de Strasbourg, France

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• Molecular simulation investigation of the nanorheology of an entangled polymer melt

  ORAL

  March 3, 2014, 1:39 PM – March 3, 2014, 1:51 PM

  Authors

  • Mir Karim

    • Texas Tech Univ

  • Rajesh Khare

    • Department of Chemical Engineering, Texas Tech University
    • Texas Tech Univ

  • Tsutomu Indei

    • Illinois Institute of Technology

  • Jay Schieber

    • Illinois Institute of Technology
    • Illinois Inst of Tech

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• Estimation of Linear Viscoelasticity of Polymer Melts in Molecular Dynamics Simulations Based on Relaxation Mode Analysis

  ORAL

  March 3, 2014, 1:51 PM – March 3, 2014, 2:03 PM

  Authors

  • Nobuyuki Iwaoka

    • Faculty of Science and Technology, Keio University

  • Katsumi Hagita

    • Department of Applied Physics, National Defense Academy

  • Hiroshi Takano

    • Faculty of Science and Technology, Keio University

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• Finding the Missing Physics: Simulating Polydisperse Polymer Melts

  ORAL

  March 3, 2014, 2:03 PM – March 3, 2014, 2:15 PM

  Authors

  • Nichoals Rorrer

    • Colorado School of Mines
    • Colorado Sch of Mines

  • John Dorgan

    • Colorado School of Mines
    • Colorado Sch of Mines

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