Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 3

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


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  1. Full Papers

    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.

  2. Communication

    1. 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.

  3. Full Papers

    1. 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.

    2. Cure Depth of Photo-Polymerized Gels

      Masashi Hatanaka

      Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300172

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      A practical method to determine the cure depth of photo-polymerized gels is presented. While the total polymer thickness or gel thickness depends on both radiation energy and light intensity, the averaged thickness depends on radiation energy only. The profile well supports experimental results.

    3. Sequence-Controlled Multiblock Copolymers via RAFT Polymerization: Modeling and Simulations

      Per B. Zetterlund, Guillaume Gody and Sébastien Perrier

      Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300165

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      The synthesis of sequence-controlled polymers in the form of high-order multiblock copolymers by one-pot sequential monomer addition RAFT polymerization is examined by use of modeling and simulations implemented with the software PREDICI.

    4. Crosslink Density Changes during the Hydrolysis of Tridimensional Polyesters

      Emmanuel Richaud, Pierre Gilormini, Marie Coquillat and Jacques Verdu

      Article first published online: 12 FEB 2014 | DOI: 10.1002/mats.201300143

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      The hydrolysis of poly(ethylene glycol adipate) based networks is studied at two temperatures and three values of relative humidity. A kinetic model for ester consumption including an autocatalysis term is proposed and combined with two original approaches for modeling the crosslink density changes. The conversion ratio at degelation decreases sharply with the number of esters per EAC.

    5. Spin Thermoelectric Properties of Polythiophene Molecular Junction

      Zahra Golsanamlou, Meysam Bagheri Tagani and Hamid Rahimpour Soleimani

      Article first published online: 3 FEB 2014 | DOI: 10.1002/mats.201300157

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      The spin figure of merit (ZsT) of the junction is depended on the chain length and magnetic orientation of the electrodes. With increasing molecular length, the number and magnitude of the ZsT peaks increases in both parallel and antiparallel configurations.

    6. Copolymer Composition Deviations from Mayo–Lewis Conventional Free Radical Behavior in Nitroxide Mediated Copolymerization

      Iván Zapata-González, Robin A. Hutchinson, Krzysztof Matyjaszewski, Enrique Saldívar-Guerra and José Ortiz-Cisneros

      Article first published online: 1 FEB 2014 | DOI: 10.1002/mats.201300137

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      An issue of practical and theoretical interest in controlled radical copolymerization is whether or not the reactivity ratios measured in conventional free radical copolymerization, based on the terminal model, can be applied in the controlled case as well. This paper tries to answer this question for nitroxide-mediated copolymerization.

    7. Equilibrium Morphologies and Force Extension Behavior for Polymers with Hydrophobic Patches: Role of Quenched Disorder

      Ankur Mishra, Ajay Singh Panwar and Buddhapriya Chakrabarti

      Article first published online: 20 JAN 2014 | DOI: 10.1002/mats.201300154

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      Langevin dynamics simulations are used to investigate equilibrium morphologies and mechanical properties of copolymers with hydrophobic segments. In addition to the fraction of the hydrophobic groups, the equilibrium morphologies and the mechanical behavior of the polymers depend on the interplay between different length scales.

    8. Monte Carlo Simulation Studies of the Size and Shape of Regular Three Generation Dendrimers

      Edyta Wawrzyńska, Stephan Eisenhaber, Paweł Parzuchowski, Andrzej Sikorski and Gerhard Zifferer

      Article first published online: 20 JAN 2014 | DOI: 10.1002/mats.201300159

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      Several quantities characteristic of the size and shape of dendrimers are studied. Monte Carlos calculations are performed making use of a cubic lattice; however, by careful extrapolation to infinite chain length short chain effects are eliminated. Thus, only the theta parameter – found to be independent of functionality – is specific for the actual lattice used.

    9. Evolution of iPP Relaxation Spectrum during Crystallization

      Roberto Pantani, Vito Speranza and Giuseppe Titomanlio

      Article first published online: 14 JAN 2014 | DOI: 10.1002/mats.201300147

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      The parameters of a linear multi-mode Maxwell equation are determined by fitting literature data of G′(ω) and G″(ω) collected at different crystallinity degrees. The relaxation times of all modes increase with crystallinity in the same way. The moduli Gi of faster modes (small relaxation times) do not depend upon the crystallinity, whereas Gi increases with crystallinity only for the slowest modes (large relaxation times).

    10. Modeling Atom-Transfer Radical Polymerization of Butyl Acrylate

      Hendrik Schroeder, Johannes Buback, Jens Schrooten, Michael Buback and Krzysztof Matyjaszewski

      Article first published online: 14 JAN 2014 | DOI: 10.1002/mats.201300153

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      Butyl acrylate (BA) atom-transfer radical polymerization (ATRP) has been modeled within an extended range of polymerization conditions. Polymerization rate is enhanced with pressure, although to a weaker extent than in the ATRP of styrene and methyl methacrylate. Modeling of experimental data suggests that backbiting in BA polymerization is significantly accelerated towards higher pressure.


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