Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 3

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. Masthead: Macromol. Theory Simul. 3/2016

    Version of Record online: 23 MAY 2016 | DOI: 10.1002/mats.201670008

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    Macromol. Theory Simul. 3/2016 (page 215)

    Ramaswamy I. Venkatanarayanan, Sitaraman Krishnan, Arvind Sreeram, Philip A. Yuya, Nimitt G. Patel, Adama Tandia and John B. McLaughlin

    Version of Record online: 23 MAY 2016 | DOI: 10.1002/mats.201670007

    Thumbnail image of graphical abstract

    Front Cover: The glass transition behaviors and mechanical properties of the π-conjugated polymers, polyacetylene (PA) and poly(para-phenylene vinylene) (PPV), are predicted using atomistic simulations and compared with experimental measurements. The cover shows a molecular dynamics simulation box consisting of PPV molecules. The box, each side of which is about 7.4 nm, is filled with 60 polymer chains that are 40 monomer units long. The stresses generated upon subjecting the simulation box to small deformations are calculated employing force field parameters, and then used to determine the Young's modulus and the Poisson's ratio of the polymer. Also shown are representative data from nanoindentation measurements of PA and PPV at room temperature. Further details, including the temperature variations of the specific volumes, the cohesive energy densities, the torsion angle distributions, and the characteristic ratios of the two polymers, can be found in the article by Ramaswamy I. Venkatanarayanan, Sitaraman Krishnan,* Arvind Sreeram, Philip A. Yuya, Nimitt G. Patel, Adama Tandia, and John B. McLaughlin on page 238.

  3. A Combined Computational and Experimental Study of Copolymerization Propagation Kinetics for 1-Ethylcyclopentyl methacrylate and Methyl methacrylate (pages 263–273)

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

    Version of Record online: 23 MAY 2016 | DOI: 10.1002/mats.201500072

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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.

  4. Step-Growth Polymerizing Systems of General Type “AfiBgi”: Calculating the Bivariate (Molecular Size) × (Number of Branch Points) Weight Distribution Using Generating Functions and Recurrences

    L. Tom Hillegers and Johan J. M. Slot

    Version of Record online: 18 MAY 2016 | DOI: 10.1002/mats.201500093

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    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 straight to the bivariate (molecular size) × (number of branch points) weight distribution.