Chapter 7. Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics

  1. Dr. Purushottam D. Gujrati3,4 and
  2. Dr. Arkadii I. Leonov5
  1. Patrick Ilg1,
  2. Vlasis Mavrantzas2 and
  3. Hans Christian öttinger1

Published Online: 16 JUL 2010

DOI: 10.1002/9783527630257.ch7

Modeling and Simulation in Polymers

Modeling and Simulation in Polymers

How to Cite

Ilg, P., Mavrantzas, V. and öttinger, H. C. (2010) Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics, in Modeling and Simulation in Polymers (eds P. D. Gujrati and A. I. Leonov), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527630257.ch7

Editor Information

  1. 3

    The University of Akron, Department of Polymer Science, 302 Buchtel Common, Akron, OH 44325-3909, USA

  2. 4

    The University of Akron, The Departments of Physics and Polymer Science, Akron, OH 44325, USA

  3. 5

    The University of Akron, Department of Polymer Engineering, Polymer Engineering Academic Center, Akron, OH 44325-0301, USA

Author Information

  1. 1

    Polymer Physics, ETH Zürich, Department of Materials, CH-8093 Zürich, Switzerland

  2. 2

    University of Patras and FORTH-ICE/HT, Department of Chemical Engineering, Patras GR 26504, Greece

Publication History

  1. Published Online: 16 JUL 2010
  2. Published Print: 21 APR 2010

ISBN Information

Print ISBN: 9783527324156

Online ISBN: 9783527630257

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Keywords:

  • constitutive equation;
  • Lagrange multipliers;
  • molecular dynamics simulations;
  • shear flow;
  • solvent dynamics

Summary

This chapter contains sections titled:

  • Polymer Dynamics and Flow Properties We Want to Understand: Motivation and Goals

  • Coarse-Grained Variables and Models

  • Systematic and Thermodynamically Consistent Approach to Coarse Graining: General Formulation

  • Thermodynamically Guided Coarse-Grained Polymer Simulations Beyond Equilibrium

  • Conclusions and Perspectives

  • References