Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 7

August 2012

Volume 21, Issue 7

Pages 435–499

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 7/2012

      Jarosław Sylwester Kłos and Jens Uwe Sommer

      Article first published online: 13 AUG 2012 | DOI: 10.1002/mats.201290019

      Thumbnail image of graphical abstract

      Cover: Complexes formed by a charged dendrimer and an oppositely charged chain with finite rigidity are studied using Monte Carlo simulations. As the rigidity of the chains is increased, the shapes of these chains undergo various transitions. In the limit of strong electrostatic couplings and high rigidity, long chains show a release of tails from the complex. Further details can be found in the article by J. S. Klos,* and J.-U. Sommer on page 448.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 7/2012

      Article first published online: 13 AUG 2012 | DOI: 10.1002/mats.201290020

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Macromol. Theory Simul. 7/2012 (pages 435–437)

      Article first published online: 13 AUG 2012 | DOI: 10.1002/mats.201290018

  4. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Full Papers
    1. Specific Features of Strain Dependences of Loss Modulus in Highly Stretched Elastomers (pages 438–447)

      Igor P. Borodin, Tatyana I. Borodina and Theodor N. Khazanovich

      Article first published online: 18 MAY 2012 | DOI: 10.1002/mats.201100114

      Thumbnail image of graphical abstract

      The loss modulus E″ in polymer networks stretched by a factor λ is theoretically studied. The range of λ under study ranges up to ultimate extension close to fracture. Consideration of the local chain structure distortion at very large network extensions causes appearance of a maximum on the strain dependence of the loss modulus.

    2. Simulation of Complexes between a Charged Dendrimer and a Linear Polyelectrolyte with Finite Rigidity (pages 448–460)

      Jarosław Sylwester Kłos and Jens Uwe Sommer

      Article first published online: 6 JUL 2012 | DOI: 10.1002/mats.201100120

      Thumbnail image of graphical abstract

      MC simulations are used to study the properties of complexes formed by a charged dendrimer and an oppositely charged chain with finite rigidity. It is shown that at sufficiently low temperature such complexes are stable and accompanied by selectively condensed counterions irrespective of chain rigidity. The dependence of preferred chain conformations on chain rigidity is explored.

    3. Kinetic Study of 1,5-Hydrogen Transfer Reactions of Methyl Acrylate and Butyl Acrylate Using Quantum Chemistry (pages 461–469)

      Xinrui Yu and Linda J. Broadbelt

      Article first published online: 13 JUN 2012 | DOI: 10.1002/mats.201200005

      Thumbnail image of graphical abstract

      1,5-Hydrogen transfer reactions in methyl acrylate and butyl acrylate free-radical polymerization are studied using quantum chemistry and transition state theory to estimate the kinetic parameters with tetrameric radicals. A two-step transformation is found to account for the overall reaction.

    4. Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures (pages 470–481)

      Maximilian E. R. Weiss, Florian Paulus, Dirk Steinhilber, Anatoly N. Nikitin, Rainer Haag and Christof Schütte

      Article first published online: 13 JUN 2012 | DOI: 10.1002/mats.201200003

      Thumbnail image of graphical abstract

      The spontaneous polymerization of glycidol is an important side reaction in the synthesis of hyperbranched polyglycerol at elevated temperatures. Evidence is reported that indicates the importance of thermally induced ring-opening reactions in the polymerization of glycidol. The software PREDICI is used to estimate Arrhenius parameters for rate coefficients of thermal ring-opening reactions based on experiments conducted at different temperatures.

    5. Gas-Like Theory of Polymer Networks (pages 482–491)

      Janusz Walasek

      Article first published online: 20 JUN 2012 | DOI: 10.1002/mats.201200002

      Thumbnail image of graphical abstract

      The probability of the chain conformations P(r) for a chain with a given end-to-end distance vector r is calculated via the chain entropy S(r), in contrast to another works where that probability is assumed to be equal to the probability p(r) of obtaining the distance r in a random-walk process. In general the probability P(r) in not equal to the probability p(r).

    6. Electrophoresis of Bottle-Brush Polyelectrolytes in an Attractive Nanochannel (pages 492–499)

      Qianqian Cao, Chuncheng Zuo, Lujuan Li and Yinhe Zhang

      Article first published online: 20 JUN 2012 | DOI: 10.1002/mats.201100121

      Thumbnail image of graphical abstract

      The translocation dynamics of bottle-brush polyelectrolytes (BPE) in an attractive channel is studied using molecular dynamics simulations. Varying the electric field can significantly affect axial and radial migration dynamics of the BPE. The BPE exhibits a stretching–shrinking migration along the channel direction at strong electric fields.

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