Macromolecular Theory and Simulations

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

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  1. Full Papers

    1. Markovian Approach to Self-Condensing Vinyl Polymerization: Distributions of Molecular Weights, Degrees of Branching, and Molecular Dimensions

      Hidetaka Tobita

      Article first published online: 15 DEC 2014 | DOI: 10.1002/mats.201400071

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      A Markovian model is proposed for the self-condensing vinyl polymerization (SCVP), to investigate the full distributions of chain lengths, degrees of branching, and molecular dimensions. When the polymer molecules are fractionated by the chain length, the universal curves for the degree of branching, and the molecular dimension, which are invariant during the course of polymerization were discovered.

    2. 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. Communications

    1. 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. Full Papers

    1. 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.

    2. 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.

    3. 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.

    4. Bayesian Design of Experiments Applied to a Complex Polymerization System: Nitrile Butadiene Rubber Production in a Train of CSTRs

      Alison J. Scott, Afsaneh Nabifar, Chandra Mouli R. Madhuranthakam and Alexander Penlidis

      Article first published online: 27 OCT 2014 | DOI: 10.1002/mats.201400049

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      Bayesian design of experiments is a sequential, iterative, optimal and versatile technique that can be applied to complex polymerizations. In this work, it is applied to a simulated emulsion acrylonitrile butadiene rubber production in a series of CSTRs. Bayesian design results can reduce the experimental effort considerably, and are in tune with process understanding and reaction fundamentals.

    5. Computational Modeling of Particle Fragmentation in the Heterogeneous Olefin Polymerization

      Mohsen Najafi and Mahmoud Parvazinia

      Article first published online: 24 OCT 2014 | DOI: 10.1002/mats.201400069

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      The effect of fragmentation rate of a catalyst/polymer particle and diffusivity ratio inside cracks to fragments on reaction rate and molecular weight distribution are studied. A split algorithm is developed to reduce the computational cost. In fragmentation process, the radial cracks play an important role to feed monomer into the particle to increase the reaction rate.

  4. Communications

    1. Can the Branching Exponent Reliably Relate the Branching Indexes?

      Miloš Netopilík

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201400047

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      Numerically calculated values of hydrodynamic branching index in dependence of the radius-of-gyration branching index, g, obey the h3 rule (data of Kurata and Fukatsu (1-4) and ours (straight line)) whereas the points of Zimm and Kilb deviate heavily (5). The value of the branching exponent equal to one appears therefore a plausible approximation.

  5. Communication

    1. An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics

      Nan K. Li, William H. Fuss and Yaroslava G. Yingling

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400043

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      The newly developed ISIS DPD model with implicit representation of the effect of salt concentration is applied to explore the structural conformations of a long polyelectrolyte and micellization of polyelectrolyte block copolymers in aqueous solution.

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