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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Recently Published Articles

  1. 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.

  2. 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.

  3. 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.

  4. Static and Dynamic Scaling Close to Gelation in Chain-Polymerization: Effect of Reactor Type

    Chinmay Das, Daniel J. Read, Johannes M. Soulages and Pradeep P. Shirodkar

    Version of Record online: 18 APR 2017 | DOI: 10.1002/mats.201700006

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    Copolymerization of two and four functional groups in semibatch reactor leads to diverging weight averaged molar mass and zero shear viscosity with an exponent −4.5 as gelation is approached with increasing amount of four functional groups. In contrast, in continuous stirred tank reactor, the number, weight, and z-averaged molar masses remain finite and viscosity diverges with an exponent −1.2.

  5. Step-Growth Polymerizing Systems of General Type “AfiBgi”: Calculating the Radius of Gyration and the g-Curve Using Generating Functions and Recurrences

    L. Tom Hillegers and Johan J. M. Slot

    Version of Record online: 11 APR 2017 | DOI: 10.1002/mats.201600093

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    For step-growth polymerized systems of general type “AfiBgi” a computer algebra method is presented that leads from the recipe straight to the graph of R2[s], the topology-averaged square radius of gyration of the polymeric molecules within the class of s-mers, and to the graph of g[s], the corresponding shrinking factor.