Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 1

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

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. Feature Articles

    1. Chain Transfer in Degenerative RAFT Polymerization Revisited: A Comparative Study of Literature Methods

      Pieter Derboven, Paul H. M. Van Steenberge, Marie-Françoise Reyniers, Christopher Barner-Kowollik, Dagmar R. D'hooge and Guy B. Marin

      Article first published online: 8 FEB 2016 | DOI: 10.1002/mats.201500076

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      Under the validity of the degenerative transfer mechanism, the activation/deactivation process in reversible addition-fragmentation chain transfer (RAFT) polymerization can be formally quantified by transfer coefficients. In the present work, the different literature methods to experimentally determine these RAFT transfer coefficients are reviewed and theoretically re-evaluated. General guidelines on when which method should be applied are formulated.

  2. Full Papers

    1. A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate

      Guozhen Zhang, Lanhe Zhang, Hanyu Gao, Ivan A. Konstantinov, Steven G. Arturo, Decai Yu, John M. Torkelson and Linda J. Broadbelt

      Article first published online: 3 FEB 2016 | DOI: 10.1002/mats201500072

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      Understanding the kinetics of copolymerization of different methacrylates is crucial for the development of their industrial applications. Quantum chemistry and a trimer-to-tetramer model is used to reveal the details of crosspropagation kinetics of 1-ethylcyclopentyl methacrylate and methyl methacrylate. Predicted terminal model reactivity ratios fitted from the calculations agree well with experimental data.

    2. Simulation Study on the Coil-Globule Transition and Surface Adsorption of HP Chains

      Qi Wang, Si-Jia Jiang, Wen Jia and Meng-Bo Luo

      Article first published online: 3 FEB 2016 | DOI: 10.1002/mats.201500071

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      The coil-globule transition of short hydrophobic-polar (HP) chains, composed of 24 hydrophilic monomers and 24 polar monomers, on hydrophobic surface is simulated by using Monte Carlo simulated annealing method. The coil-globule transition point is dependent on sequence of chain but is roughly independent of the surface adsorption strength. The lowest energy states can be obtained for the HP chain even on surface.

    3. Evolution of Chain Microstructure and Kinetics of Reaching Equilibrium in Living Reversible Copolymerization

      Ryszard Szymanski, Stanislaw Sosnowski and Marek Cypryk

      Article first published online: 2 FEB 2016 | DOI: 10.1002/mats.201500047

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      Equilibrium copolymerization evolves from initial stage resembling irreversible copolymerization through the second stage when comonomers are consumed reaching steady state condition to its equilibrium in the longest third stage. Chain-length distribution, copolymer composition, and copolymer microstructure change as well, depending on rate constants and initial conditions. Time of reaching equilibrium is proportional to the squared DPn[max] of the product.

    4. Factors Affecting Grafting Density in Surface-Initiated ATRP: A Simulation Study

      Erlita Mastan, Li Xi and Shiping Zhu

      Article first published online: 2 FEB 2016 | DOI: 10.1002/mats.201500081

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      Various factors affecting grafting density in surface-initiated atom transfer radical polymerization are investigated through simulation approach. It is found that the final grafting density decreased as more monomer is added between one activation and deactivation cycle due to shielding. The results can be used in conjunction with termination theory to explain the conflicting experiment trends reported in the literature.

    5. Advanced Monte Carlo Modeling Using Weight-Based Selection of Arborescent Polyisobutylene Molecules in a Batch Reactor

      Yutian R. Zhao, Kimberley B. McAuley, Piet D. Iedema and Judit E. Puskas

      Article first published online: 2 FEB 2016 | DOI: 10.1002/mats.201500059

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      New Monte Carlo method uses random numbers and differential equations to determine structure of arbPIB molecules. Simulation results agree well with other MC methods, but this new MC method is more efficient on obtaining the information of higher molecular weight molecules.

    6. Universality in Branching Frequencies and Molecular Dimensions during Hyperbranched Polymer Formation: 2. Step Polymerization of AB2 Type Monomer with Different Reactivity for the Second B Group

      Hidetaka Tobita

      Article first published online: 2 FEB 2016 | DOI: 10.1002/mats.201500066

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      Hyperbranched polymer formation during step polymerization of AB2 type monomer with different reactivity of two B's is investigated. The mean square radius of gyration curve, as well as the degree of branching at large sized polymer limit, is invariant during the whole course of polymerization. Universal power law for large sized polymers, independent of the reactivity ratio, is also found.

    7. Universality in Branching Frequencies and Molecular Dimensions during Hyperbranched Polymer Formation: Step Polymerization of AB2 Type Monomer with Equal Reactivity

      Hidetaka Tobita

      Article first published online: 2 FEB 2016 | DOI: 10.1002/mats.201500065

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      Hyperbranched polymer formation during step polymerization of AB2 type monomer is investigated theoretically. When the polymer molecules are fractionated by the degree of polymerization, the universal curves for the degree of branching and the molecular dimension, which are invariant during the whole course of polymerization, are found.

    8. Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations

      Ali Gooneie, Stephan Schuschnigg and Clemens Holzer

      Article first published online: 1 FEB 2016 | DOI: 10.1002/mats.201500060

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      Polydisperse linear polymers are studied in startup of steady shear flow simulations using dissipative particle dynamics. The results show that with an increase in polydispersity the stress overshoot declines while the steady-state stress increases. The broad relaxation response of polydisperse systems and the higher forces necessary to orient and stretch long chains in the flow direction result in these observations.

    9. The Distribution of Glass Transition Temperatures in Ultrathin Polymer Films Controlled by Segment Density or Interfacial Interaction

      Yijing Nie, Zhiping Zhou, Tongfan Hao, Xubo Ye and Wenming Yang

      Article first published online: 29 JAN 2016 | DOI: 10.1002/mats.201500062

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      In film without interfacial interaction, the interfacial layer glass transition temperature (Tg) is lower than the middle layer Tg, while in film with interfacial attractions the interfacial layer Tg is higher. In film without interfacial interaction, the interfacial layer Tg is lower than the middle layer Tg. In addition, the layer Tgs and the layer segment densities below Tg are linearly correlated. However, in film with interfacial attractions the interfacial layer Tg is higher. In this condition, the interfacial layer Tg is proportional to the strength of interfacial interactions, while the middle layer Tg is linearly correlated with the corresponding layer segment density below Tg.

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