Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 8

September 2014

Volume 23, Issue 8

Pages 473–536

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      Cover Picture: Macromol. Theory Simul. 8∕2014 (page 473)

      Hidetaka Tobita

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201470022

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      Cover: An analytic equation for the weight-average chain length in a matrix formula is proposed for free-radical polymerization with simultaneous long-chain branching and scission. With combination termination, the illustrative calculation shows that both gelation and degelation may occur during the course of polymerization. Further details can be found in the article by H. Tobita* on page 477.

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    1. Cover Picture: Macromol. Theory Simul. 8∕2014 (page 538)

      Yang Zhou, Shan Song, Xin-Ping Long, Chao-Yang Zhang and Yang-Mei Chen

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201470025

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      Cover: The concentration-induced morphologies and morphological transitions for the solvent-state self-assembly of rod-coil-rod triblock copolymers are investigated, and the rules of phase transition driven by the concentration are obtained. Further details can be found in the article by Y. Zhou,* S. Song, X.-P. Long, C.-Y. Zhang, and Y.-M. Chen on page 490.

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    1. Masthead: Macromol. Theory Simul. 8∕2014 (page 474)

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201470023

  4. Contents

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    1. Contents: Macromol. Theory Simul. 8∕2014 (pages 475–476)

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201470024

  5. Full Papers

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    5. Contents
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    1. Free-Radical Polymerization with Long-Chain Branching and Scission: Markovian Solution of the Weight-Average Molecular Weight (pages 477–489)

      Hidetaka Tobita

      Article first published online: 28 MAY 2014 | DOI: 10.1002/mats.201400024

      Thumbnail image of graphical abstract

      Analytic solution for the weight-average chain length in a matrix formula, inline image, is derived for free-radical polymerization with simultaneous long-chain branching and scission. Illustrative calculations are conducted for a batch polymerization, which agree with the Monte Carlo simulation results. With a particular set of parameters that involves combination termination, both gelation and degelation were observed during the course of polymerization.

    2. Dissipative Particle Dynamics Simulation on Self-Assembly Behavior of Rod–Coil–Rod Triblock Copolymer in Solutions (pages 490–499)

      Yang Zhou, Shan Song, Xin-Ping Long, Chao-Yang Zhang and Yang-Mei Chen

      Article first published online: 25 JUN 2014 | DOI: 10.1002/mats.201400025

      Thumbnail image of graphical abstract

      The interesting morphologies from the self-assembly of rod–coil–rod triblock copolymers in solvents are investigated and the rules of phase transition driven by the concentration are obtained. The findings have the possible relevance for the design and fabrication of optoelectronic materials.

    3. Mathematical Modeling of Molecular Weight Distributions in Vinyl Chloride Suspension Polymerizations Performed with a Bifunctional Initiator through Probability Generating Functions (pages 500–522)

      Carlos A. Castor Jr., Claudia Sarmoria, Mariano Asteasuain, Adriana Brandolin and José C. Pinto

      Article first published online: 17 JUL 2014 | DOI: 10.1002/mats.201400038

      Thumbnail image of graphical abstract

      The molecular weight distributions of different macromolecular species are illustrated formed during vinyl chloride polymerizations performed with a bifunctional initiator, as calculated with the proposed pgf (probability generating function) model.

    4. Modeling Thermal Properties for Copolymers Covering a Comonomer Composition Range up to 20% (pages 523–530)

      Inmaculada Suárez, Jorge Ortega and Baudilio Coto

      Article first published online: 8 AUG 2014 | DOI: 10.1002/mats.201400044

      Thumbnail image of graphical abstract

      A rigorous thermodynamic model enables the DSC curve description of ethylene/propylene copolymers in a wide temperature range. Accurate calculation of the first melting temperature is achieved for copolymers in a wide composition range. Model parameters are well correlated with the copolymer composition. Prediction of melting temperatures is possible exclusively from copolymer composition.

    5. Generation-Dependent Gel–Fluid Phase Transition of Membrane Caused by a PAMAM Dendrimer (pages 531–536)

      Li-Qiang Xie, Jia-Wei Feng, Wen-de Tian and Yu-Qiang Ma

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400029

      Thumbnail image of graphical abstract

      High-generation PAMAM dendrimers can fluidize gelled lipids in their vicinity. This facilitates the bending of the gelled bilayers and the formation of DMPG-rich microdomains. However, the projected area of the membrane is not changed during the fluidization process. Molecular dynamics simulations suggest that high-generation dendrimers thin the gelled membrane locally, supporting experimental observations on the interactions between cationic nanoparticles and gel-phase membranes.

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