Macromolecular Theory and Simulations

Cover image for Vol. 26 Issue 1

Early View (Online Version of Record published before inclusion in an issue)

Editor-in-Chief: Kirsten Severing, Editor: Stefan Spiegel

Online ISSN: 1521-3919

Associated Title(s): Macromolecular Chemistry and Physics, Macromolecular Materials and Engineering, Macromolecular Rapid Communications, Macromolecular Reaction Engineering


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  1. Full Papers

    1. Hyperbranched Polymers Formed through Irreversible Step Polymerization of AB2-Type Monomer in a Continuous Flow Stirred-Tank Reactor (CSTR)

      Hidetaka Tobita

      Version of Record online: 5 JAN 2017 | DOI: 10.1002/mats.201600078

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      Irreversible step polymerization of AB2 monomer in a continuous flow stirred-tank reactor leads to produce hyperbranched polymers with larger degree of branching (DB) for large polymers, compared with batch polymerization. The 3D structure of large polymer is much more compact than the polymers synthesized in batch polymerization, even more compact than those with DB = 1 produced in batch polymerization.

    2. Heterogeneities in Polymer Structural and Dynamic Properties in Graphene and Graphene Oxide Nanocomposites: Molecular Dynamics Simulations

      Majid Azimi, Seyed Sajad Mirjavadi, Abdel Magid Salem Hamouda and Hesam Makki

      Version of Record online: 3 JAN 2017 | DOI: 10.1002/mats.201600086

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      The effect of graphene and graphene oxide on the structural and dynamic properties of poly(propylene) and poly(vinyl alcohol), are studied by means of molecular dynamics simulations. Strong heterogeneities in polymer properties are found such that chains are more oriented and exhibit slower dynamics close to nano-fillers. Energetic analysis proves different roots for heterogeneity in structural and dynamic properties.

    3. Network Formation and Mechanical Properties of Telechelic Associating Polymers with Fixed Junction Multiplicity

      Hiroto Ozaki and Tsuyoshi Koga

      Version of Record online: 25 NOV 2016 | DOI: 10.1002/mats.201600076

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      A statistical–mechanical theory of thermoreversible gelation which is formed by monodisperse telechelic associating polymers with junction multiplicity of three is developed. In the present theory, the effect of loop formation is considered. Using a Monte Carlo simulation, the theoretical results are confirmed. Furthermore, the theoretical results agree well with the experimentally obtained shear modulus.

    4. Spherically Symmetric Solvent is Sufficient to Explain the LCST Mechanism in Polymer Solutions

      Swaminath Bharadwaj, Palakurissi B. Sunil Kumar, Shigeyuki Komura and Abhijit P. Deshpande

      Version of Record online: 25 NOV 2016 | DOI: 10.1002/mats.201600073

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      The mechanism of lower critical solution temperature (LCST) in thermoresponsive polymers is a major issue in polymer physics. Using coarse-grained simulation and theory, in which we use spherically symmetric solvent and monomeric beads, we show that the LCST can arise purely as a result of the interplay between mean energetics of bound and bulk solvent, and the entropy of solvent. The results of this study show that a thermodynamic description of the solvent is sufficient to exhibit LCST and a description of the solvent structure is not required. The model can also be utilized to study the effect of cosolvents and additives on the LCST.

  2. Communications

    1. Clustering Approach for Multidisciplinary Optimum Design of Cross-Linked Polymer

      Yutaka Oya, Gota Kikugawa and Tomonaga Okabe

      Version of Record online: 17 NOV 2016 | DOI: 10.1002/mats.201600072

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      Multidisciplinary optimization of cross-linked polymer systems is studied by integrating molecular dynamics simulation and self-organizing map. This integration achieves high efficiency in measuring material characteristics and clarifies the molecular scale mechanism governing those characteristics. Base resins with multifunctional group are expected to be candidate for transport due to their superior mechanical properties.


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