Macromolecular Theory and Simulations

Cover image for Vol. 22 Issue 1

January 2013

Volume 22, Issue 1

Pages 1–84

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Macromol. Theory Simul. 1/2013 (page 1)

      Erich D. Bain, Salomon Turgman-Cohen and Jan Genzer

      Article first published online: 22 JAN 2013 | DOI: 10.1002/mats.201370001

      Thumbnail image of graphical abstract

      Cover: Polymerizations in confined geometries result in deviations from predicted properties, including molecular weight distribution, topology, and composition. Similar effects are encountered in surface-initiated polymerizations, where confinement arises from grafting of chain ends. Recent developments in computer simulations of bulk, confined, and surface-initiated polymerizations are reviewed, and the cover image compares systems with varying degrees of confinement and analogous surface-initiated examples. Further details can be found in the article by E. D. Bain, S. Turgman-Cohen, J. Genzer* on page 8.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Macromol. Theory Simul. 1/2013 (page 2)

      Article first published online: 22 JAN 2013 | DOI: 10.1002/mats.201370002

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Macromol. Theory Simul. 1/2013 (pages 3–5)

      Article first published online: 22 JAN 2013 | DOI: 10.1002/mats.201370003

  4. Editorial

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
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  5. Review

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Progress in Computer Simulation of Bulk, Confined, and Surface-initiated Polymerizations (pages 8–30)

      Erich D. Bain, Salomon Turgman-Cohen and Jan Genzer

      Article first published online: 19 SEP 2012 | DOI: 10.1002/mats.201200030

      Thumbnail image of graphical abstract

      A brief summary of computational techniques applied to investigate polymerization reactions in general, with a focus on systems under confinement and initiated from surfaces. We review a variety of studies from the literature employing stochastic methods and molecular modeling and offer an outlook for application to “grafting from” polymerizations.

  6. Communication

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Void Microstructuring in Lamellar Phase of Amphiphilic Macromolecules (pages 31–35)

      Anna Glagoleva, Igor Erukhimovich and Valentina Vasilevskaya

      Article first published online: 19 NOV 2012 | DOI: 10.1002/mats.201200056

      Thumbnail image of graphical abstract

      We show via Monte-Carlo simulation that under microphase separation the free volume concentrates on the interfaces between the domains comprising the incompatible units. The magnitude of the effect is unexpectedly significant and depends on the macromolecule architecture. A special crystalline-like ordering is observed for the amphiphilic diblock copolymers.

  7. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Review
    7. Communication
    8. Full Papers
    1. Modeling and Simulation of the Crystallization Behavior of Polymer Melts in the Hollow-Profile Extrusion Process Using the Coexistence Model of Spherulite and Shish-Kebab (pages 36–51)

      Yue Mu, Guoqun Zhao, Anbiao Chen and Xianghong Wu

      Article first published online: 20 NOV 2012 | DOI: 10.1002/mats.201200028

      Thumbnail image of graphical abstract

      The coexistence model of spherulite and shish-kebab is proposed to investigate the thermally and flow induced crystallization behavior of polymer melts in practical processing. Both the distribution of crystallites and evolution of crystalline size within the extrusion die are obtained. The effects of processing conditions on the crystallization kinetics process are discussed.

    2. Modeling and Predicting the Glass Transition Temperature of Polymethacrylates Based on Quantum Chemical Descriptors by Using Hybrid PSO-SVR (pages 52–60)

      Jun-Fang Pei, Cong-Zhong Cai, Yi-Ming Zhu and Bin Yan

      Article first published online: 13 DEC 2012 | DOI: 10.1002/mats.201200072

      Thumbnail image of graphical abstract

      A hybrid PSO-SVR approach is proposed to model/predict the glass transition temperature of polymethacrylates via six quantum chemical descriptors, and reveals that the obtained SVR model is more accurate than MLR or ANN model. A clue is provided that the method proposed in this study may be useful in computer-aided design of new polymethacrylates with desired Tg.

    3. Computer Study of the Association Behavior of Gradient Copolymers: Analysis of Simulation Results Based on a New Algorithm for Recognition and Classification of Aggregates (pages 61–70)

      Jitka Kuldová, Peter Košovan, Zuzana Limpouchová and Karel Procházka

      Article first published online: 11 DEC 2012 | DOI: 10.1002/mats.201200055

      Thumbnail image of graphical abstract

      Dynamic Monte Carlo simulation of the association behavior of gradient block copolymers in selective solvents. A comparison of distribution functions of insoluble (×) and soluble (□) segments using the original (green) and improved (red) classification criterion shows that the correct interpretation of the self-assembling behavior requires detailed analysis based on a combination of both criteria.

    4. Rejuvenation, Aging, and Confinement Effects in Atactic-Polystyrene Films Subjected to Oscillatory Shear (pages 71–84)

      Dmytro Hudzinskyy, Matthias A. J. Michels and Alexey V. Lyulin

      Article first published online: 13 DEC 2012 | DOI: 10.1002/mats.201200050

      Thumbnail image of graphical abstract

      Cyclic-shear deformation of simulated 5 nm-thick atactic-polystyrene film is shown. Upon cyclic yield the stress–strain behavior of the film slowly evolves towards a steady state, which is characterized by a decrease of the maximum stress and by an enhanced dissipative process. Such changes reflect the mechanical rejuvenation of a polymer glass, which is connected to the increase in the simulated segmental mobility.

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