Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 1

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. 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. 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.

  3. 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.

  4. 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.

  5. 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.