Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 6

July 2014

Volume 23, Issue 6

Pages 361–409

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communications
    6. Full Papers
    1. You have free access to this content
      Cover Picture: Macromol. Theory Simul. 6∕2014 (page 361)

      Alex Baggott, Joanne R. Bass, Stephen A. Hall, Ian Hamerton, Brendan J. Howlin, Lyndsey Mooring and David Sparks

      Article first published online: 22 JUL 2014 | DOI: 10.1002/mats.201470016

      Thumbnail image of graphical abstract

      Cover: Molecular modeling and molecular dynamics simulations are shown to be capable of predicting the thermal degradation temperature of crosslinked thermosetting polymers and nanocomposites produced therefrom. Further details can be found in the article by A. Baggott, J. R. Bass, S. A. Hall, I. Hamerton, B. J. Howlin,* L. Mooring, and D. Sparks on page 369.

  2. Masthead

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    2. Cover Picture
    3. Masthead
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    1. Masthead: Macromol. Theory Simul. 6∕2014 (page 362)

      Article first published online: 22 JUL 2014 | DOI: 10.1002/mats.201470017

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communications
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    1. Contents: Macromol. Theory Simul. 6∕2014 (pages 363–364)

      Article first published online: 22 JUL 2014 | DOI: 10.1002/mats.201470018

  4. Communications

    1. Top of page
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    4. Contents
    5. Communications
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    1. Termination Mechanisms Via H-Transfer for Polyolefin Living Catalysis at DFT Level (pages 365–368)

      Gaetano Giammarino and Vincenzo Villani

      Article first published online: 9 APR 2014 | DOI: 10.1002/mats.201400004

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      H-transfer terminations during homogeneous olefin polymerization are of great importance for the understanding of the living behavior, and for the design of new catalysts. Several pathways are possible for Mecking's catalysts, and the unpredicted transfer to the ligand is the most favorable one.

    2. At the Limits of Simulation: A New Method to Predict Thermal Degradation Behavior in Cyanate Esters and Nanocomposites Using Molecular Dynamics Simulation (pages 369–372)

      Alex Baggott, Joanne R. Bass, Stephen A. Hall, Ian Hamerton, Brendan J. Howlin, Lyndsey Mooring and David Sparks

      Article first published online: 16 MAY 2014 | DOI: 10.1002/mats.201300141

      Thumbnail image of graphical abstract

      The thermal degradation temperatures (Td) of a crosslinked cyanurate polymer and a nanocomposite of this containing 5 wt% of covalently bound trisilanolphenol POSS are predicted from molecular modeling and molecular dynamics simulations. The predicted Td values are in agreement with experimentally determined values despite conventional molecular dynamics simulation being unable to model bond breaking events.

  5. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communications
    6. Full Papers
    1. The Influence of Structure on Mechanical Properties of Filler Networks Via Coarse-Grained Modeling (pages 373–382)

      He Xi and Reinhard Hentschke

      Article first published online: 17 APR 2014 | DOI: 10.1002/mats.201400009

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      A coarse-grained model for the simulation of dynamic moduli in filled elastomers is developed, allowing the generation of close to realistic filler structures. The breakup of the network on the level of the agglomerates under mechanical stress and the attendant reduction of the storage modulus including its relation to the network structure are studied.

    2. Advanced Monte Carlo Model for Arborescent Polyisobutylene Production in Batch Reactor (pages 383–400)

      Yutian R. Zhao, Kimberley B. McAuley, Piet D. Iedema and Judit E. Puskas

      Article first published online: 21 MAY 2014 | DOI: 10.1002/mats.201400013

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      An Advanced Monte Carlo (MC) model is developed to predict branching and molecular weight development when isobutylene is copolymerized with an inimer. This MC model combines differential equations and random numbers to determine the detailed structure of arborescent polymer molecules. Results agree with those from a traditional MC model and are generated using considerably less computational effort.

    3. Using Soft Potentials for the Simulation of Block Copolymer Morphologies (pages 401–409)

      Amanda J. Parker and Jörg Rottler

      Article first published online: 16 MAY 2014 | DOI: 10.1002/mats.201400001

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      Block copolymer morphologies are simulated efficiently in a multiscale approach that utilizes soft interactions for fast equilibration of entangled chains, followed by reinsertion of a microscopic model while preserving chain conformations and statistics.

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