Macromolecular Theory and Simulations

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Recently Published Articles

  1. Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals

    Florian Fürstenberg, Andrey A. Gurtovenko, Maxim Dolgushev and Alexander Blumen

    Article first published online: 19 NOV 2014 | DOI: 10.1002/mats.201400063

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    Highly symmetrical, deterministic structures are important representatives for hyperbranched macromolecules; in particular, fractal structures cover a broad class of model polymeric systems. Here, polyamidoamine Vicsek fractals are studied by employing extensive molecular dynamics simulations along with the coarse-grained MARTINI force-field to unravel their structural and dynamic characteristics in dilute solution.

  2. Complex Multicompartment Micelles from Simple ABC Linear Triblock Copolymers in Solution

    Yang Zhou, Hong-Gang Xia, Xin-Ping Long, Xiang-Gui Xue and Wen Qian

    Article first published online: 17 NOV 2014 | DOI: 10.1002/mats.201400072

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    Rich multicompartment micelles, such as raspberry-onion, helix-on-sphere, cage, ring, worm, bowl, can be formed by the self-assembly of the simplest linear ABC terpolymers in solutions, which is beyond the traditional understanding.

  3. Creep–Fatigue Relationship in Polymer: Molecular Dynamics Simulations Approach

    Iwan H. Sahputra and Andreas T. Echtermeyer

    Article first published online: 3 NOV 2014 | DOI: 10.1002/mats.201400041

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    The creep–tensile fatigue relationship is investigated using MD simulations for amorphous polyethylene. Increasing R-ratio of fatigue reduces mean strain while creep produces the lowest mean strain. Fatigue and creep cause significant changes of the van der Waals and dihedral potential energies. Polymer chains move creating more un-twisted dihedral angles and the unfolding of polymer chains along the loading direction.

  4. A Hybrid Algorithm for Accurate and Efficient Monte Carlo Simulations of Free-Radical Polymerization Reactions

    Amit K. Tripathi and Donald C. Sundberg

    Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400062

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    An hybrid stochastic simulation approach for free-radical polymerization reaction is demonstrated which is significantly faster than complete Monte Carlo simulation methods while maintaining all the features of complete Monte Carlo apprach. Also, appropriate simulation volume for the simulation of free-radical polymerization is derived.

  5. Microstructure and Dynamic Properties Analyses of Hindered Phenol AO-80/Nitrile-Butadiene Rubber/Poly(vinyl chloride): A Molecular Simulation and Experimental Study

    Meng Song, Xiu-Ying Zhao, Tung W. Chan, Li-Qun Zhang and Si-Zhu Wu

    Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400054

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    By combining molecular dynamics simulations and experiment, hydrogen bonds interaction and microstructures are investigated in AO-80/NBVC composites. An attempt is made to establish microstructure-property relationships for elucidating the damping mechanism by experimental and MD simulation methods.

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