Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 6

July 2012

Volume 21, Issue 6

Pages 355–427

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Review
    6. Full Papers
    1. Macromol. Theory Simul. 6/2012

      Yury A. Kriksin and Pavel G. Khalatur

      Article first published online: 6 JUL 2012 | DOI: 10.1002/mats.201290016

      Thumbnail image of graphical abstract

      Cover: A new parallel algorithm for large-scale 3D SCFT simulations of inhomogeneous rod-coil copolymers is presented, with an interplay between microphase separation and orientational ordering and several new, intrinsic 3D morphologies, including a very specific hexagonally arranged columnar morphology that possesses macroscopic homochirality arising as a result of spontaneous symmetry breaking. Further details can be found in the article by Y. A. Kriksin, and P. G. Khalatur* on page 382.

  2. Masthead

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Review
    6. Full Papers
    1. Macromol. Theory Simul. 6/2012

      Article first published online: 6 JUL 2012 | DOI: 10.1002/mats.201290017

  3. Contents

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Review
    6. Full Papers
    1. Macromol. Theory Simul. 6/2012 (pages 355–356)

      Article first published online: 6 JUL 2012 | DOI: 10.1002/mats.201290015

  4. Review

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Review
    6. Full Papers
    1. Analytical and Numerical Methods for Capturing the Thermal Fluctuations of Semiflexible Polymers (pages 357–371)

      Sander L. Poelert and Amir A. Zadpoor

      Article first published online: 4 APR 2012 | DOI: 10.1002/mats.201100110

      Thumbnail image of graphical abstract

      The thermal fluctuations of semiflexible polymers are important particularly in the context of molecular and cellular biophysics. This paper presents an overview of analytical and computational models and techniques that are used for capturing the thermal fluctuations of semiflexible biopolymers such as cytoskeletal filaments and DNA.

  5. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Review
    6. Full Papers
    1. Small-Angle Scattering From Branched Polymers (pages 372–381)

      Boualem Hammouda

      Article first published online: 6 MAR 2012 | DOI: 10.1002/mats.201100111

      Thumbnail image of graphical abstract

      Small-angle scattering methods are effective in determining the structure of branched polymers. Two models relevant to the analysis of small-angle scattering data from branched polymers are presented; one is based on a scaling argument and the other one on a high-Q expansion of the scattering factor. The simple case of a regularly branched dendrimer is used to test this theory.

    2. Parallel Algorithm for 3D SCF Simulation of Copolymers With Flexible and Rigid Blocks (pages 382–399)

      Yury A. Kriksin and Pavel G. Khalatur

      Article first published online: 30 APR 2012 | DOI: 10.1002/mats.201100116

      Thumbnail image of graphical abstract

      Using a new parallel algorithm for large-scale 3D SCFT simulations of rod-coil copolymers with interplay between microphase separation and orientational ordering, several new, intrinsic 3D morphologies are revealed, including a very specific hexagonally arranged columnar morphology that possesses macroscopic homochirality arising as a result of spontaneous symmetry breaking.

    3. A Fast Method to Compute the MSD and MWD of Polymer Populations Formed by Step-Growth Polymerization of Polyfunctional Monomers With Identical Reactive Groups (pages 400–410)

      L. Tom Hillegers, Aart Blokhuis and Johan J. M. Slot

      Article first published online: 30 APR 2012 | DOI: 10.1002/mats.201100124

      Thumbnail image of graphical abstract

      For step-growth polymer systems of general type “Afi”, a fast method is derived to compute the MSD and the MWD. The figure shows the full MSD curve for system “A1 + A2 + A3 + A4” with recipe (n1, n2, n3, n4) = (11, 600, 3, 5) and p = 0.96 (blue: calculated using recurrence scheme; red: calculated using analytic approximation).

    4. Kinetic Monte Carlo Studies on the Importance of the Reaction Scheme in Segmental Exchange of Copolymer Chains (pages 411–427)

      Ryszard Szymanski and Stanislaw Sosnowski

      Article first published online: 18 JUN 2012 | DOI: 10.1002/mats.201200007

      Thumbnail image of graphical abstract

      Monte Carlo simulation of segmental exchange in copolymer systems enables prediction of evolution of all fundamental structural parameters of copolymer chains, including microstructure and chain length distributions. The final copolymer can be random or can exhibit some tendency to blockiness or alternacy, consistent with thermodynamics of copolymerization.

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