Macromolecular Theory and Simulations

Cover image for Vol. 26 Issue 3

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. Hyperbranched Polymers Formed Through Irreversible Step Polymerization of AB2-Type Monomer with Substitution Effect in a Continuous Flow Stirred-Tank Reactor (CSTR)

    Hidetaka Tobita

    Version of Record online: 14 JUN 2017 | DOI: 10.1002/mats.201700020

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    Hyperbranched polymers formed in a continuous flow stirred-tank reactor (CSTR) through step polymerization of AB2-type monomer with substitution effect are investigated theoretically. Large polymers obtained in a CSTR possess larger degree of branching, with much more compact 3D structure, compared with the corresponding batch polymerization. CSTR is advantageous to synthesize compact HB polymers, especially for monomers whose second B group is not highly reactive.

  2. Complex Curing Pathways and Their Influence on the Phthalonitrile Resin Hardening and Elasticity

    Vladimir Yurievich Rudyak, Alexey Andreevich Gavrilov, Daria Victorovna Guseva and Alexander Victorovich Chertovich

    Version of Record online: 8 JUN 2017 | DOI: 10.1002/mats.201700015

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    Simulations of multipathway curing process in phthalonitriles are performed. Significant differences in matrix topology and mechanical properties are obtained in matrices with and without triazine. In contrast to typical changes induced by high functionality crosslinkers, matrices with high content of triazine reach higher conversion degree, are less topologically interconnected, and are softer than ones without triazine.

  3. Understanding the Microstructure of Living Ethylene/1-Octene Block Copolymers with Dynamic Monte Carlo Simulation

    Tiprawee Tongtummachat, Siripon Anantawaraskul and João B. P. Soares

    Version of Record online: 8 MAY 2017 | DOI: 10.1002/mats.201700012

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    Dynamic Monte Carlo model is developed to describe the microstructural evolution of living block copolymers (LBCs) during polymerization. Effects of chain transfer reaction are investigated. The results provide useful guidelines for tailor-making LBCs.

  4. Swelling and Tensile Properties of Tetra-Polyethylene glycol via Coarse-Grained Molecular Models

    Endian Wang and Fernando Escobedo

    Version of Record online: 8 MAY 2017 | DOI: 10.1002/mats.201600098

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    Coarse-grained models are developed to simulate polymer gels of polyethylene oxide chains. The models address the challenges associated with simulating large gels (by treating the solvent implicitly) of varying topology (by using networks with both ideal and realistic connectivity). The results for swelling and Young's moduli exhibit trends with molecular weight that are consistent with those from available experimental data.

  5. Dynamics of Branched Polymers in Random Layered Flows with Intramolecular Hydrodynamic Coupling: Star and Dendrimer

    Divya Katyal and Rama Kant

    Version of Record online: 25 APR 2017 | DOI: 10.1002/mats.201700009

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    Theory for the anomalous diffusive behavior of flexible branched polymer in random flows is developed. Random flow induces transition from subdiffusive to superdiffusive behavior. Results illustrate faster movement of larger polymer compared to smaller. The inclusion of intramolecular hydrodynamic interactions in random flows further enhances the average square displacement and shortens the crossover time.