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Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 1

January 2015

Volume 24, Issue 1

Pages 1–73

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. You have free access to this content
      Cover Picture: Macromol. Theory Simul. 1∕2015 (page 1)

      Nan K. Li, William H. Fuss and Yaroslava G. Yingling

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mats.201570001

      Thumbnail image of graphical abstract

      Cover: Morphological transformations of polyelectrolyte self-assembled structures in aqueous solutions are identified in response to the change in solvent ionic strength, through the application of a newly developed implicit solvent ionic strength (ISIS) model for a dissipative particle dynamics (DPD) method. Further details can be found in the article by N. K. Li, W. H. Fuss, and Y. G. Yingling* on page 7.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
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      Masthead: Macromol. Theory Simul. 1∕2015 (page 2)

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mats.201570002

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
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      Contents: Macromol. Theory Simul. 1∕2015 (pages 3–4)

      Article first published online: 16 JAN 2015 | DOI: 10.1002/mats.201570003

  4. Editorial

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. You have free access to this content
  5. Communication

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
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      An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics (pages 7–12)

      Nan K. Li, William H. Fuss and Yaroslava G. Yingling

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400043

      Thumbnail image of graphical abstract

      The newly developed ISIS DPD model with implicit representation of the effect of salt concentration is applied to explore the structural conformations of a long polyelectrolyte and micellization of polyelectrolyte block copolymers in aqueous solution.

  6. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. You have free access to this content
      Bayesian Design of Experiments Applied to a Complex Polymerization System: Nitrile Butadiene Rubber Production in a Train of CSTRs (pages 13–27)

      Alison J. Scott, Afsaneh Nabifar, Chandra Mouli R. Madhuranthakam and Alexander Penlidis

      Article first published online: 27 OCT 2014 | DOI: 10.1002/mats.201400049

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      Bayesian design of experiments is a sequential, iterative, optimal and versatile technique that can be applied to complex polymerizations. In this work, it is applied to a simulated emulsion acrylonitrile butadiene rubber production in a series of CSTRs. Bayesian design results can reduce the experimental effort considerably, and are in tune with process understanding and reaction fundamentals.

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      Computational Modeling of Particle Fragmentation in the Heterogeneous Olefin Polymerization (pages 28–40)

      Mohsen Najafi and Mahmoud Parvazinia

      Article first published online: 24 OCT 2014 | DOI: 10.1002/mats.201400069

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      The effect of fragmentation rate of a catalyst/polymer particle and diffusivity ratio inside cracks to fragments on reaction rate and molecular weight distribution are studied. A split algorithm is developed to reduce the computational cost. In fragmentation process, the radial cracks play an important role to feed monomer into the particle to increase the reaction rate.

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      Microstructure and Dynamic Properties Analyses of Hindered Phenol AO-80/Nitrile-Butadiene Rubber/Poly(vinyl chloride): A Molecular Simulation and Experimental Study (pages 41–51)

      Meng Song, Xiu-Ying Zhao, Tung W. Chan, Li-Qun Zhang and Si-Zhu Wu

      Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400054

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      By combining molecular dynamics simulations and experiment, hydrogen bonds interaction and microstructures are investigated in AO-80/NBVC composites. An attempt is made to establish microstructure-property relationships for elucidating the damping mechanism by experimental and MD simulation methods.

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      A Hybrid Algorithm for Accurate and Efficient Monte Carlo Simulations of Free-Radical Polymerization Reactions (pages 52–64)

      Amit K. Tripathi and Donald C. Sundberg

      Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400062

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      An hybrid stochastic simulation approach for free-radical polymerization reaction is demonstrated which is significantly faster than complete Monte Carlo simulation methods while maintaining all the features of complete Monte Carlo apprach. Also, appropriate simulation volume for the simulation of free-radical polymerization is derived.

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      Creep–Fatigue Relationship in Polymer: Molecular Dynamics Simulations Approach (pages 65–73)

      Iwan H. Sahputra and Andreas T. Echtermeyer

      Article first published online: 3 NOV 2014 | DOI: 10.1002/mats.201400041

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      The creep–tensile fatigue relationship is investigated using MD simulations for amorphous polyethylene. Increasing R-ratio of fatigue reduces mean strain while creep produces the lowest mean strain. Fatigue and creep cause significant changes of the van der Waals and dihedral potential energies. Polymer chains move creating more un-twisted dihedral angles and the unfolding of polymer chains along the loading direction.

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