Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 3

May 2015

Volume 24, Issue 3

Pages 171–278

  1. Cover Picture

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      Cover Picture: Macromol. Theory Simul. 3∕2015 (page 171)

      A. M. Schmalzer and A. J. Giacomin

      Article first published online: 21 MAY 2015 | DOI: 10.1002/mats.201570008

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      Cover: The orientation of suspended rigid dumbbells in the large-amplitude oscillatory shear flow of a polymeric liquid is evolved and visualized. These orientations explain the observed nonlinearity in viscoelastic fluids. Further details can be found in the article by A. M. Schmalzer and A. J. Giacomin* on page 181.

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    1. Masthead: Macromol. Theory Simul. 3∕2015 (page 172)

      Article first published online: 21 MAY 2015 | DOI: 10.1002/mats.201570009

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    1. Contents: Macromol. Theory Simul. 3∕2015 (pages 173–175)

      Article first published online: 21 MAY 2015 | DOI: 10.1002/mats.201570010

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    1. A Cross-Linking Copolymerization Mathematical Model Including Phase Separation and Cyclization Kinetics (pages 176–180)

      Leandro G. Aguiar

      Article first published online: 1 APR 2015 | DOI: 10.1002/mats.201500018

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      The gelation dynamics is modeled through the Numerical Fractionation technique, which is applied for gel and sol phases (the numbers represent the chain generations). The cyclization reactions' rate depends on the degree of polymerization and on the good/poor solvent mixture's composition. These reactions are responsible for delaying the gelation process, affecting the porosity of the polymer particle, as shown in simulation results.

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    1. Orientation in Large-Amplitude Oscillatory Shear (pages 181–207)

      A. M. Schmalzer and A. J. Giacomin

      Article first published online: 29 DEC 2014 | DOI: 10.1002/mats.201400058

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      We examine the simplest relevant molecular model for large-amplitude oscillatory shear flow of a polymeric liquid: the dilute suspension of rigid dumbbells in a Newtonian solvent. We find explicit analytical expressions for the orientation distribution, and use these expressions to examine the detailed shape of the orientation distribution with detailed visualizations all the way around one full alternant cycle.

    2. On the Relationship Between Plateau Modulus and Shear Relaxation Time in Transient Networks (pages 208–217)

      Ana West and James T. Kindt

      Article first published online: 8 JAN 2015 | DOI: 10.1002/mats.201400093

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      A simple equation relating the microscopic lifetime of associating chains in a transient network to the shear stress relaxation time, in terms of the concentration dependence of the plateau modulus, is proposed and tested against published experimental data on associating polymers near the gelation transition and against simulated networks well above the gelation transition.

    3. A Quantum Mechanical Study on the Propagation Kinetics of N-methylacrylamide: Comparison With N,N-Dimethylacrylamide in Free Radical Polymerization (pages 218–231)

      Gülru Kayık and Nurcan Ş. Tüzün

      Article first published online: 13 JAN 2015 | DOI: 10.1002/mats.201400096

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      Propagation kinetics in free radical polymerization of N,N-dimethylacrylamide and N-methylacrylamide is modeled with quantum chemical calculations at dimeric model stage. The propagation rate constant ratio of these monomers is calculated with various density functionals. Calculations shed light on the electronic and steric effects and hydrogen bonding interactions within the reactive species that co-play a role in determining the favorable modes of additions.

    4. Modeling of Catalyzed Chain Growth (CCG) Polymerization of Styrene-d8 using Cp*2ZrCl2 and Dibenzylmagnesium (pages 232–247)

      Sebastian Primpke and Philipp Vana

      Article first published online: 23 JAN 2015 | DOI: 10.1002/mats.201400087

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      A kinetic scheme describing Catalytic Chain Growth (CCG) polymerization was developed and implemented into the computer program PREDICI, by which experimental concentration versus time traces of the participating individual species obtained from online NMR spectroscopy as well as full molecular weight distributions could successfully be modeled. The method was demonstrated on the CCG of styrene-d8 in toluene-d8 using Cp*2ZrCl2 as the catalyst precursor and dibenzyl magnesium as the transfer agent.

    5. Step-Growth Polymerized Systems of General Type “AfiBgi”: Generating Functions and Recurrences to Compute the MSD (pages 248–259)

      L. Tom Hillegers and Johan J. M. Slot

      Article first published online: 29 JAN 2015 | DOI: 10.1002/mats.201400091

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      From the recipe straight to the MSD. For step-growth polymerized systems of general type “AfiBgi”, a computer algebra method is presented that leads via a few transformation steps from the recipe to the MSD.

    6. Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers (pages 260–270)

      Changwoon Jang, Timothy W. Sirk, Jan W. Andzelm and Cameron F. Abrams

      Article first published online: 29 JAN 2015 | DOI: 10.1002/mats.201400094

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      MD simulations with ad-hoc cross-linking algorithms have been used to generate molecular models of fully cross-linked epoxy materials. Two such algorithms are compared, and it is shown that glassy-state thermal and mechanical properties were not significantly influenced by the algorithm choice. This result notwithstanding, it is shown that the two algorithms result in very different network isomers, pointing toward a possible experimental method of structure validation in future work.

    7. Kinetic Model of the Amphiphilic Copolymers with Hyperbranched Core Formed by AB2 Monomer and Bf Initiator (pages 271–278)

      Zhiping Zhou, Tongfan Hao and Deyue Yan

      Article first published online: 14 FEB 2015 | DOI: 10.1002/mats.201400102

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      The kinetic model of the amphiphilic copolymers with hyperbranched core and linear arms was developed. The molecular size distribution functions of the species obtained were analytically derived. Accordingly, the topological structures of the amphiphilic hyperbranched copolymers and the successive self-assembly shapes can be designed.

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