Macromolecular Theory and Simulations

Cover image for Vol. 21 Issue 1

January 2012

Volume 21, Issue 1

Pages 3–69

  1. Cover Picture

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

      Junhan Cho

      Article first published online: 5 JAN 2012 | DOI: 10.1002/mats.201290001

      Thumbnail image of graphical abstract

      Cover: A field-theoretic simulation is performed on the response of a loop-forming diblock copolymer film to pressure. Based on a compressible random-phase approximation in the spirit of the Ginzburg-Landau formalism, this method is capable of visualizing patterns inside the copolymer film in between selective surfaces at ambient conditions and also upon pressurization. Further details can be found in the article by J. Cho on page 8.

  2. Masthead

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

      Article first published online: 5 JAN 2012 | DOI: 10.1002/mats.201290002

  3. Contents

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

      Article first published online: 5 JAN 2012 | DOI: 10.1002/mats.201290000

  4. Editorial

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. You have free access to this content
      A Grown-Up Child… (pages 6–7)

      Stefan Spiegel

      Article first published online: 5 JAN 2012 | DOI: 10.1002/mats.201100118

  5. Communication

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. Pressure Effects on Baroplastic Diblock Copolymer Films (pages 8–14)

      Junhan Cho

      Article first published online: 15 NOV 2011 | DOI: 10.1002/mats.201100080

      Thumbnail image of graphical abstract

      The pressure response of diblock copolymer films is investigated through a field-theoretic simulation based on a compressible random-phase approximation in the spirit of deterministic time-dependent Ginzburg-Landau formalism. The method is capable of visualizing patterns inside the pressurized copolymer films between selective surfaces, and can also provide a dynamic pathway toward those patterns.

  6. Full Papers

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Editorial
    6. Communication
    7. Full Papers
    1. Free Energy of Polymers Confined in Open and Closed Cavities (pages 15–23)

      Peter Cifra and Tomáš Bleha

      Article first published online: 17 OCT 2011 | DOI: 10.1002/mats.201100061

      Thumbnail image of graphical abstract

      The free energy penalty for a macromolecule entrapped in the spherical cavity of radius D is different for flexible and semiflexible chains both in its extent and in the respective scaling law. The resulting structural arrangements feature a globular and a toroidal structure, respectively.

    2. A New, Practical Formulation of the Multicomponent Copolymerization Equation (pages 24–35)

      Enrique Saldívar-Guerra and Iván Zapata-González

      Article first published online: 25 OCT 2011 | DOI: 10.1002/mats.201100059

      Thumbnail image of graphical abstract

      A general and rigorous new formulation for the multicomponent copolymerization equation is presented based on matrix notation. The new formulation is explicit, easy to implement and introduces a natural scaling to the problem. It overcomes the computational limitations of the original W&B formulation and is general, as opposed to other specific formulations that have appeared in the literature.

    3. Mathematical Modeling of the Response of Polymer Gel Dosimeters to HDR and LDR Brachytherapy Radiation (pages 36–51)

      Abdullah T. Nasr, L. John Schreiner and Kim B. McAuley

      Article first published online: 29 SEP 2011 | DOI: 10.1002/mats.201100057

      Thumbnail image of graphical abstract

      A model is developed to simulate the response of polyacrylamide gel (PAG) dosimeters to a single spherical brachytherapy seeds using high-dose-rate (HDR) Ir192 and low-dose-rate (LDR) I125 seeds. Results show that PAG dosimeters can provide accurate HDR brachytherapy dosimetry but will give poor results for LDR due to monomer diffusion.

    4. You have free access to this content
      Kinetic Modeling of ICAR ATRP (pages 52–69)

      Dagmar R. D'hooge, Dominik Konkolewicz, Marie-Françoise Reyniers, Guy B. Marin and Krzysztof Matyjaszewski

      Article first published online: 3 NOV 2011 | DOI: 10.1002/mats.201100076

      Thumbnail image of graphical abstract

      ICAR ATRP of methyl methacrylate and styrene is studied as a function of the catalyst reactivity and reaction conditions. The concept of competitive activation/deactivation equilibria is successfully applied to formulate general guidelines allowing the optimization of ICAR processes.

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