Macromolecular Theory and Simulations

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Recently Published Articles

  1. The Influence of Structure on Mechanical Properties of Filler Networks Via Coarse-Grained Modeling

    He Xi and Reinhard Hentschke

    Article first published online: 17 APR 2014 | DOI: 10.1002/mats.201400009

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    A coarse-grained model for the simulation of dynamic moduli in filled elastomers is developed, allowing the generation of close to realistic filler structures. The breakup of the network on the level of the agglomerates under mechanical stress and the attendant reduction of the storage modulus including its relation to the network structure are studied.

  2. Modeling of Network Formation in the Atom Transfer Radical Co-Polymerization (ATRP) of Vinyl/Divinyl Monomers Using a Multifunctional Polymer Molecule Approach

    Julio César Hernández-Ortiz, Eduardo Vivaldo-Lima, Marc A. Dubé and Alexander Penlidis

    Article first published online: 17 APR 2014 | DOI: 10.1002/mats.201400015

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    Polymer network formation by ATRP of vinyl/divinyl monomers is adequately described using a multifunctional polymer molecule approach. The model is validated with experimental data for ATRP of MA/EGDA at 60 °C. The evolution of living and dormant radical distribution indices (LRDI and DRDI) shows the importance of using a multifunctional modeling approach.

  3. Termination Mechanisms Via H-Transfer for Polyolefin Living Catalysis at DFT Level

    Gaetano Giammarino and Vincenzo Villani

    Article first published online: 9 APR 2014 | DOI: 10.1002/mats.201400004

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    H-transfer terminations during homogeneous olefin polymerization are of great importance for the understanding of the living behavior, and for the design of new catalysts. Several pathways are possible for Mecking's catalysts, and the unpredicted transfer to the ligand is the most favorable one.

  4. Stress–Strain Relations for Nematic Polymer Networks with Various Concentrations of Flexible and Stiff Parts

    Janusz Walasek and Radosław Jedynak

    Article first published online: 26 MAR 2014 | DOI: 10.1002/mats.201400002

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    A polymer network consists of chains that comprise flexible and stiff parts. The stress–strain relation for that system depends on the concentration of those parts within the network chain, in addition to the relative orientation between the system elongation and the nematic axes.

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    Modeling and Simulation of Complex Polymerization Reactions (pages 107–109)

    Hidetaka Tobita and Shiping Zhu

    Article first published online: 14 MAR 2014 | DOI: 10.1002/mats.201400008