Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 9

November 2012

Volume 21, Issue 9

Pages 579–655

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 9/2012

      Alexander A. Auer, Antje Richter, Anatoly V. Berezkin, Daria V. Guseva and Stefan Spange

      Article first published online: 2 NOV 2012 | DOI: 10.1002/mats.201290025

      Thumbnail image of graphical abstract

      Cover: How to marry silica and phenolic resin at the nanoscale? A combination of electronic structure calculations and a coarse grained model unravels mechanistic details and key influences on the nanocomposite formation in the Twin Polymerisation. Further details can be found in the article by A. A. Auer,* A. Richter, A. V. Berezkin, D. V. Guseva, and S. Spange on page 615.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 9/2012

      Article first published online: 2 NOV 2012 | DOI: 10.1002/mats.201290026

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 9/2012 (pages 579–581)

      Article first published online: 2 NOV 2012 | DOI: 10.1002/mats.201290024

  4. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Configurational Fluctuation Effects on Counterion Condensation for a Polyelectrolyte Chain (pages 582–590)

      Bing Miao and Thomas A. Vilgis

      Article first published online: 18 SEP 2012 | DOI: 10.1002/mats.201200033

      Thumbnail image of graphical abstract

      Is configurational fluctuation of a polyelectrolyte chain important for counterion condensation? If it is, how will it affect counterion condensation? By inventing a simple model, within which chain's configurational fluctuation is controlled by a stretch effectively, we address this problem analytically. The results show that configurational fluctuation indeed plays its role and drives more counterions to be condensed.

    2. Toward a Universal Behavior of Linear Athermal Model Chains in the Limit of Infinite Chain-length (pages 591–601)

      Oskar Friedrich Olaj and Gerhard Zifferer

      Article first published online: 28 SEP 2012 | DOI: 10.1002/mats.201200040

      Thumbnail image of graphical abstract

      Analysis of the pair distribution function and the overlap distribution within incompatible pairs for several lattice-based polymer systems reveals a universal behavior in the limit of infinite chain-length. Using a semi-empirical method, the pair distribution function may be easily linked to the overlap distribution which in its turn has its theoretical foundations.

    3. Termination of Surface Radicals and Kinetic Analysis of Surface-Initiated RAFT Polymerization on Flat Surfaces (pages 602–614)

      Dapeng Zhou, Erlita Mastan and Shiping Zhu

      Article first published online: 17 OCT 2012 | DOI: 10.1002/mats.201200043

      Thumbnail image of graphical abstract

      The slow polymer layer growth in si-RAFT polymerization can either be attributed to a reduced propagation rate or to radical termination. A kinetic model is presented and the effects of various termination modes on si-RAFT are studied. The termination mechanisms of surface radicals through “rolling” and “hopping” migrations are analyzed.

    4. Theoretical Study of Twin Polymerization – From Chemical Reactivity to Structure Formation (pages 615–628)

      Alexander A. Auer, Antje Richter, Anatoly V. Berezkin, Daria V. Guseva and Stefan Spange

      Article first published online: 25 OCT 2012 | DOI: 10.1002/mats.201200036

      Thumbnail image of graphical abstract

      How to marry silica and phenolic resin at the nanoscale? A combination of electronic structure calculations and a coarse-grained model unravels mechanistic details and key influences on the organic/inorganic nanocomposite formation process in twin polymerization.

    5. Predicting the Change of MWD Caused by Interchange Reactions During Melt-Mixing of Linear and Branched Polycondensates (AB2) (pages 629–647)

      Piet D. Iedema, Menno Dreischor, Klaus-Dieter Hungenberg and Yuri Orlov

      Article first published online: 17 OCT 2012 | DOI: 10.1002/mats.201200042

      Thumbnail image of graphical abstract

      The interchange reactions between hyperbranched and linear polycondensate during a melt-mixing process changes the molecular weight and branching distribution and the composition in terms of fragments of the original polymers. A Monte Carlo simulation model is constructed that predicts the MWD shift to happen faster than the reduction of the fragment sizes leading to a finer fragment dispersion.

    6. Kinetic Analysis of A2 + AB2 Polymerization Approach (pages 648–655)

      Zhiping Zhou, Jingjing Wang and Deyue Yan

      Article first published online: 30 OCT 2012 | DOI: 10.1002/mats.201200054

      Thumbnail image of graphical abstract

      The co-polymerization with A2 and AB2 type monomers is analyzed by the kinetic mechanism. The analytical expressions of the various molecular parameters of the products have been derived. The design of molecular structure of the products and the adjustment of the critical condition of gelation are expected by changing the reaction conditions.

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