Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 5

June 2012

Volume 21, Issue 5

Pages 283–349

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 5/2012

      Julio C. Hernández-Ortiz, Eduardo Vivaldo-Lima and Alexander Penlidis

      Article first published online: 18 JUN 2012 | DOI: 10.1002/mats.201290013

      Thumbnail image of graphical abstract

      Cover: Polymers may contain several active, dead, and dormant radical centers at the same time, which results in a multidimensional modeling problem. A model of the network formation kinetics during the nitroxide-mediated radical copolymerization of vinyl/divinyl monomers is presented in this work using a multifunctional macromolecule approach. The predictions of this model are then compared with experimental data. Further details can be found in the article by J. C. Hernández-Ortiz, E. Vivaldo-Lima,* and A. Penlidis on page 302.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 5/2012

      Article first published online: 18 JUN 2012 | DOI: 10.1002/mats.201290014

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 5/2012 (pages 283–284)

      Article first published online: 18 JUN 2012 | DOI: 10.1002/mats.201290012

  4. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. trans–cis and trans–cis–trans Microstructure Evolution of Azobenzene Liquid-Crystal Polymer Networks (pages 285–301)

      Hongbo Wang, Kyung Min Lee, Timothy J. White and William S. Oates

      Article first published online: 21 DEC 2011 | DOI: 10.1002/mats.201100089

      Thumbnail image of graphical abstract

      Azobenzene liquid-crystal polymer films undergo significant light-induced deformation as a function of wavelength and polarization of light. This unusual liquid-crystal coupling with a polymer network is caused by light-stimulated microstructure evolution that is not well understood. A phase field modeling framework is developed to explain the complex multi-physics phenomenon.

    2. Modeling of Network Formation in Nitroxide-Mediated Radical Copolymerization of Vinyl/Divinyl Monomers Using a Multifunctional Polymer Molecule Approach (pages 302–321)

      Julio C. Hernández-Ortiz, Eduardo Vivaldo-Lima and Alexander Penlidis

      Article first published online: 5 MAR 2012 | DOI: 10.1002/mats.201100091

      Thumbnail image of graphical abstract

      A model for the nitroxide-mediated radical copolymerization kinetics of vinyl/divinyl monomers using a multifunctional macromolecule approach is presented. Polymer species are allowed to hold several active, dead, and dormant radical centers at the same time, which results in a multidimensional problem. Model predictions are compared against experimental data in order to validate the model.

    3. Directed Diffusion Approach for Preparing Atomistic Models of Crosslinked Epoxy for Use in Molecular Simulations (pages 322–327)

      Ketan S. Khare and Rajesh Khare

      Article first published online: 5 MAR 2012 | DOI: 10.1002/mats.201100119

      Thumbnail image of graphical abstract

      A new method based on directed diffusion is presented for the preparation of atomistic models of crosslinked epoxy. This method enables the creation of crosslinked epoxy structures at high conversion (≈99%) while minimizing the use of code customization. The thermal and volumetric properties of the prepared model structures show good agreement with experimental data.

    4. Polyelectrolyte Complexes Consisting of Macromolecules With Varied Stiffness: Computer Simulation (pages 328–339)

      Alexei A. Lazutin, Alexander N. Semenov and Valentina V. Vasilevskaya

      Article first published online: 21 FEB 2012 | DOI: 10.1002/mats.201100097

      Thumbnail image of graphical abstract

      The structure of polyelectrolyte complexes consisting of two identical but oppositely charged macroions depends crucially on the stiffness of the macroions. Stiff chains form a “ladder” structure with parallel chains and almost all monomeric units assembling into ionic pairs. Complexes of flexible chains are globular structures with disordered positions of monomer units (referred to as scrambled eggs).

    5. A Study on Transreactions of PET/PEN Reactive Blending in a Twin-Screw Extruder Using an Axial Dispersion Model (pages 340–349)

      Hossein Ali Khonakdar, Mahdi Golriz, Seyed Hassan Jafari, Hossein Abedini, Udo Wagenknecht and Gert Heinrich

      Article first published online: 5 MAR 2012 | DOI: 10.1002/mats.201100106

      Thumbnail image of graphical abstract

      An axial dispersion model is used to predict the extent of transreactions (X) and degree of randomness (RD) in a series of PET/PEN blends melt mixed under varying blend compositions, mixing times and temperatures in a twin-screw extruder. The experimental and theoretical analyses show that the ADM model can be exploited to describe the effects of processing parameters on X and RD values.

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