Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 3

Special Issue: Modeling and Simulation of Complex Polymerization Reactions

March 2014

Volume 23, Issue 3

Pages 101–240

Issue edited by: Hidetaka Tobita, Shiping Zhu

  1. Cover Picture

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    1. Cover Picture: Macromol. Theory Simul. 3∕2014 (page 101)

      Kiyoshi Suzuki, Yuta Kanematsu, Takashi Miura, Masayuki Minami, Shuzaemon Satoh and Hidetaka Tobita

      Article first published online: 14 MAR 2014 | DOI: 10.1002/mats.201470007

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      Cover: Theoretically-predicted polymerization rate acceleration by a decrease in miniemulsion droplet size in RAFT polymerization is nicely demonstrated by the experimental results which show the validity of intermediate termination model, rather than the slow fragmentation model, in the dithiobenzoate-mediated styrene polymerization. Further details can be found in the article by K. Suzuki,* Y. Kanematsu, T. Miura, M. Minami, S. Satoh, and H. Tobita on page 136.

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    1. Masthead: Macromol. Theory Simul. 3∕2014 (page 102)

      Article first published online: 14 MAR 2014 | DOI: 10.1002/mats.201470008

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    1. Contents: Macromol. Theory Simul. 3∕2014 (pages 103–106)

      Article first published online: 14 MAR 2014 | DOI: 10.1002/mats.201470009

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    1. You have free access to this content
      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

  5. Full Papers

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    1. Mathematical Modeling of Polymer Particles with a Pomegranate-Like Internal Structure Via Micro-Dispersive Polymerization in a Geometrically Confined Reaction Space (pages 110–124)

      Carla V. Luciani and Kyu Yong Choi

      Article first published online: 25 OCT 2013 | DOI: 10.1002/mats.201300128

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      A mathematical model is presented to describe the production of pomegranate-like micro-polymer particles. It considers thermodynamic, kinetic, and morphological aspects of the polymerization under the basic assumption that two distinct polymerization regions coexist within a suspended monomer droplet. The model can predict not only global variables, such as monomer conversion and molecular weight distribution but also the evolution of particle morphology.

    2. Particle Size-Dependent Effects in Hydrophobically Initiated Emulsion Polymerization (pages 125–135)

      Kathleen Krüger, Hugo Hernandez and Klaus Tauer

      Article first published online: 14 JAN 2014 | DOI: 10.1002/mats.201300151

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      During heterophase polymerization with initiation inside monomer drops of broad size distribution, various kinetic events happen simultaneously in droplets of different size leading to a pronounced influence of the average drop size on the rate of polymerization.

    3. Experimental Method to Discriminate RAFT Models between Intermediate Termination and Slow Fragmentation via Comparison of Rates of Miniemulsion and Bulk Polymerization (pages 136–146)

      Kiyoshi Suzuki, Yuta Kanematsu, Takashi Miura, Masayuki Minami, Shuzaemon Satoh and Hidetaka Tobita

      Article first published online: 12 FEB 2014 | DOI: 10.1002/mats.201300150

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      In the dithiobenzoate-mediated RAFT miniemulsion polymerization of styrene, the polymerization rate increases drastically by making the droplet size smaller, as shown in the figure. On the basis of the present result, the intermediate termination model, rather than the slow fragmentation model can be concluded, which applies to the present RAFT polymerization system.

    4. Modeling of Network Formation in Reversible Addition-Fragmentation Transfer (RAFT) Copolymerization of Vinyl/Divinyl Monomers Using a Multifunctional Polymer Molecule Approach (pages 147–169)

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

      Article first published online: 19 FEB 2014 | DOI: 10.1002/mats.201300144

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      A mathematical model for RAFT copolymerization kinetics of vinyl/divinyl monomers using a multifunctional macromolecule approach has been developed. Polymer species are allowed to hold several active, intermediate free radical, and dormant radical centers at the same time, which results in a multidimensional problem. Model performance is good and in agreement with available experimental data.

    5. Population Balance Modeling of Aggregation and Coalescence in Colloidal Systems (pages 170–181)

      Ivan Kryven, Stefano Lazzari and Giuseppe Storti

      Article first published online: 1 FEB 2014 | DOI: 10.1002/mats.201300140

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      The particle size distribution of a stagnant colloidal system undergoing aggregation and coalescence is evaluated by solving a 2D population balance equation. It turns out that a fast coalescence leads primary particles to organizing in rather compact and small clusters, whereas for slow coalescence larger, open cluster are being formed. The latter conclusion holds for both the DLCA and the RLCA regimes.

    6. Continuous Free-Radical Polymerization with Long-Chain Branching and Scission in a Tanks-in-Series Model (pages 182–197)

      Hidetaka Tobita

      Article first published online: 24 FEB 2014 | DOI: 10.1002/mats.201300148

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      The branched structure formed in free-radical polymerization that involves both long-chain branching and scission, as in the case of LDPE, is much different depending on the reactor types used. The figure shows how the mean-square radii of gyration inline image of formed polymers change with the number of tanks, N in a tanks-in-series model.

    7. Shielding Effects in Polymer-Polymer Reactions, 6 : Surface Initiated (RAFT) Polymerization (pages 198–206)

      Stephan Eisenhaber and Gerhard Zifferer

      Article first published online: 13 FEB 2014 | DOI: 10.1002/mats.201300155

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      Shielding of contacts due to the presence of a surface and the involved chain segments is studied for one chain anchored to the surface and a freely movable one. Emphasis is given to the interaction between the anchor of the fixed and the end of the free chain modeling the central step of surface initiated RAFT polymerizations.

    8. Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches (pages 207–217)

      M. Ali Parsa, Iurii Kozhan, Michael Wulkow and Robin A. Hutchinson

      Article first published online: 19 DEC 2013 | DOI: 10.1002/mats.201300156

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      Simulations show that a significant fraction of the polymer does not contain the desired functionality during semibatch production of low MW copolymer for use as a reactive dispersant, even though perfect control of the overall composition is maintained. The distribution of functional groups is modeled using both deterministic and stochastic methodologies, as well as with a new hybrid formulation that combines both approaches.

    9. The Radius of Gyration of the Products of Hyperbranched Polymerization (pages 218–226)

      Zhiping Zhou

      Article first published online: 29 JAN 2014 | DOI: 10.1002/mats.201300145

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      The average mean-square radii of gyration for the products of linear polymerization, star-shaped polymerization, and hyperbranched polymerization of AB2-type monomer in the absence/presence of a multifunctional core initiator are investigated by means of the Dobson-Gordon's method. The conversion of groups, the core/monomer feed ratio, and the core functionality affect the average radius of gyration of the products. However, the degree of polymerization is the most influential factor on the average radii of gyration for the hyperbranched polymer system.

    10. Development of Molecular Weight Distribution in ATRP with Radical Termination (pages 227–240)

      Erlita Mastan, Dapeng Zhou and Shiping Zhu

      Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300166

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      The existing model for chain length distribution (CLD) of ATRP is extended to account for the conversion effect. By using the extended model, the effects of loss of control and lack of livingness on the broadening of CLD are investigated separately. Livingness and control are both necessary conditions to obtain narrowly distributed polymer chains.

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