Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 2

March 2015

Volume 24, Issue 2

Pages 75–169

  1. Cover Picture

    1. Top of page
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    3. Back Cover
    4. Masthead
    5. Contents
    6. Communications
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    8. Correction
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      Cover Picture: Macromol. Theory Simul. 2∕2015 (page 75)

      Florian Fürstenberg, Andrey A. Gurtovenko, Maxim Dolgushev and Alexander Blumen

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mats.201570004

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      Front Cover: The assumption of proportionality between the viscosity and radius-of-gyration branching indices, g' and g, is suggested on the basis of the proposal of Stockmayer and Fixmann and on the data of Kurata and Fukatsu as well as our own, rather than the exponential relation assuming the value of the branching exponent ε = 0.5, based on data of Zimm and Kilb. Further details can be found in the article by M. Netopilík on page 80.

  2. Back Cover

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Masthead
    5. Contents
    6. Communications
    7. Full Papers
    8. Correction
    1. Cover Picture: Macromol. Theory Simul. 2∕2015 (page 170)

      Pascal Hebbeker, Felix A. Plamper and Stefanie Schneider

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mats.201570007

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      Back Cover: Star polymers with arms of two different homopolymers with a weak mutual attraction are investigated using Monte Carlo simulations, and the effect of the polymer architecture on the complexation behavior of the polymers is studied. The star architecture promotes an internal complexation, which is indicated by a reduction of the end-to-end distance of the polymer chains. Further details can be found in the article by Pascal Hebbeker, Felix A. Plamper, and Stefanie Schneider* on page 110.

  3. Masthead

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    4. Masthead
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    8. Correction
    1. Masthead: Macromol. Theory Simul. 2∕2015 (page 76)

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mats.201570005

  4. Contents

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Masthead
    5. Contents
    6. Communications
    7. Full Papers
    8. Correction
    1. Contents: Macromol. Theory Simul. 2∕2015 (pages 77–79)

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mats.201570006

  5. Communications

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    8. Correction
    1. Can the Branching Exponent Reliably Relate the Branching Indexes? (pages 80–84)

      Miloš Netopilík

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201400047

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      Numerically calculated values of hydrodynamic branching index in dependence of the radius-of-gyration branching index, g, obey the h3 rule (data of Kurata and Fukatsu (1-4) and ours (straight line)) whereas the points of Zimm and Kilb deviate heavily (5). The value of the branching exponent equal to one appears therefore a plausible approximation.

    2. Complex Multicompartment Micelles from Simple ABC Linear Triblock Copolymers in Solution (pages 85–88)

      Yang Zhou, Hong-Gang Xia, Xin-Ping Long, Xiang-Gui Xue and Wen Qian

      Article first published online: 17 NOV 2014 | DOI: 10.1002/mats.201400072

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      Rich multicompartment micelles, such as raspberry-onion, helix-on-sphere, cage, ring, worm, bowl, can be formed by the self-assembly of the simplest linear ABC terpolymers in solutions, which is beyond the traditional understanding.

  6. Full Papers

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    8. Correction
    1. What Limits the Chain Growth from Flat Surfaces in Surface-Initiated ATRP: Propagation, Termination or Both? (pages 89–99)

      Erlita Mastan, Li Xi and Shiping Zhu

      Article first published online: 7 JAN 2015 | DOI: 10.1002/mats.201400085

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      This paper discusses a fundamental question: how thick can a polymer layer grow to in surface-initiated ATRP (SI-ATRP)? or equivalently, what limits the growing of chains from surface? Two models developed from existing theories are compared to experiment trends from literature. It is shown that the current understanding of the mechanism behind SI-ATRP is still incomplete and requires further investigations.

    2. Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals (pages 100–109)

      Florian Fürstenberg, Andrey A. Gurtovenko, Maxim Dolgushev and Alexander Blumen

      Article first published online: 19 NOV 2014 | DOI: 10.1002/mats.201400063

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      Highly symmetrical, deterministic structures are important representatives for hyperbranched macromolecules; in particular, fractal structures cover a broad class of model polymeric systems. Here, polyamidoamine Vicsek fractals are studied by employing extensive molecular dynamics simulations along with the coarse-grained MARTINI force-field to unravel their structural and dynamic characteristics in dilute solution.

    3. Effect of the Molecular Architecture on the Internal Complexation Behavior of Linear Copolymers and Miktoarm Star Polymers (pages 110–116)

      Pascal Hebbeker, Felix A. Plamper and Stefanie Schneider

      Article first published online: 2 JAN 2015 | DOI: 10.1002/mats.201400077

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      Polymeric systems consisting of two different weakly attractive components are investigated using Monte Carlo simulations, comparing various architectures. When arranged in a miktoarm star polymer, complexation is promoted compared to a linear block copolymer and a strictly alternating copolymer.

    4. Markovian Approach to Self-Condensing Vinyl Polymerization: Distributions of Molecular Weights, Degrees of Branching, and Molecular Dimensions (pages 117–132)

      Hidetaka Tobita

      Article first published online: 15 DEC 2014 | DOI: 10.1002/mats.201400071

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      A Markovian model is proposed for the self-condensing vinyl polymerization (SCVP), to investigate the full distributions of chain lengths, degrees of branching, and molecular dimensions. When the polymer molecules are fractionated by the chain length, the universal curves for the degree of branching, and the molecular dimension, which are invariant during the course of polymerization were discovered.

    5. Numerical Verification of Analytical Results for Statistical Description of Polymer Chains in Nematic Systems (pages 133–140)

      Janusz Walasek and Radosław Jedynak

      Article first published online: 8 JAN 2015 | DOI: 10.1002/mats.201400095

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      Numerical exact calculations show that for long chains the chain end-to-end probability can be Gaussian or non-Gaussian. It depends on the intensity of the orienting interactions inside the system of chains. That result verifies often accepted assumption that long chains are always Gaussian.

    6. Simulation Aspects of Lamellar Morphology: Incommensurability Effect (pages 141–151)

      Jiří Škvor and Zbyšek Posel

      Article first published online: 30 DEC 2014 | DOI: 10.1002/mats.201400079

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      Commensuration of lamellar morphology and simulation box is studied by means of dissipative particle dynamics. The lamellar spacing is found to be influenced by incommensurability effect even for large cubic simulation boxes. The adjusted box dimensions and components of pressure tensor are used for estimating the natural lamellar spacing for generally oriented lamellar planes.

    7. Simulation of Microstructural Eevolution During Reactive Blending of PET and PEN: Numerical Integration of Kinetic Differential Equations and Monte Carlo Method (pages 152–167)

      Yousef Mohammadi, Hossein Ali Khonakdar, Seyed Hassan Jafari, Mohammad Reza Saeb, Mahdi Golriz, Udo Wagenknecht, Gert Heinrich, Stanislaw Sosnowski and Ryszard Szymanski

      Article first published online: 7 JAN 2015 | DOI: 10.1002/mats.201400086

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      A detailed information on microstructural evolutions during reactive blending of PET and PEN based on fitting of results of numerical integration of differential equations and Kinetic Monte Carlo simulations to experimental data is reported. A broad understanding of transesterification kinetics which enables precise control of architecture of PET-PEN copolymer chains during reactive blending is provided.

  7. Correction

    1. Top of page
    2. Cover Picture
    3. Back Cover
    4. Masthead
    5. Contents
    6. Communications
    7. Full Papers
    8. Correction
    1. You have free access to this content
      Copolymer Composition Deviations from Mayo–Lewis Conventional Free Radical Behavior in Nitroxide Mediated Copolymerization (pages 168–169)

      Iván Zapata-González, Robin A. Hutchinson, Krzysztof Matyjaszewski, Enrique Saldívar-Guerra and José Ortiz-Cisneros

      Article first published online: 17 MAR 2015 | DOI: 10.1002/mats.201400110

      This article corrects:

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