Macromolecular Theory and Simulations

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Recently Published Articles

  1. Modeling of Branching Distributions in Butyl Acrylate Polymerization Applying Monte Carlo Methods

    Marco Drache, Benjamin Hosemann, Tetyana Laba and Sabine Beuermann

    Article first published online: 23 FEB 2015 | DOI: 10.1002/mats.201400081

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    The Monte Carlo (MC) simulator mcPolymer is capable of handling of a large number of molecules, allowing for the implementation of a chain-length-dependent termination model. It was applied to the complex kinetic model of butyl acrylate polymerizations, being able to reproduce experimental findings. Furthermore, detailed information on the microstructure of each individual polymer chain was extracted.

  2. Kinetic Model of the Amphiphilic Copolymers with Hyperbranched Core Formed by AB2 Monomer and Bf Initiator

    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.

  3. Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

    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.

  4. Step-Growth Polymerized Systems of General Type “AfiBgi”: Generating Functions and Recurrences to Compute the MSD

    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.

  5. Modeling of Catalyzed Chain Growth (CCG) Polymerization of Styrene-d8 using Cp*2ZrCl2 and Dibenzylmagnesium

    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.