Macromolecular Theory and Simulations

Cover image for Vol. 25 Issue 4

July 2016

Volume 25, Issue 4

Pages 323–429

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      Macromol. Theory Simul. 4/2016 (page 323)

      Vasileios Touloupidis, Christof Wurnitsch, Alexandra Albunia and Girish Galgali

      Version of Record online: 20 JUL 2016 | DOI: 10.1002/mats.201670010

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      Front Cover: In this work, a modeling pathway and software tool for linking entangled linear polymer molecular properties to linear viscoelasticity and melt index (MI) values is presented. A reptation model links molecular properties to the flow curve, and then, an ANSYS Polyflow model calculates MI values based on the flow curve predicted. The method is thoroughly tested and validated for uni-and bi-modal, low- and high-density polyethylene grades. An overall accuracy level in the range of 90% on average is exhibited, considering both model prediction steps: (i) MWD to flow curve and (ii) flow curve to MI. These promising results offer a valuable tool to enhance product development toward the direction of end-use polymer bulk properties prediction. Further details can be found in the article by Vasileios Touloupidis,* Christof Wurnitsch, Alexandra Albunia and Girish Galgali on page 392.

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    1. Masthead: Macromol. Theory Simul. 4/2016

      Version of Record online: 20 JUL 2016 | DOI: 10.1002/mats.201670011

  3. Contents

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    3. Masthead
    4. Contents
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  4. Communications

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    1. Further Investigations of the New Structural Model of PANI/CSA Conducting Polymer System (pages 328–335)

      Maciej Śniechowski, Tomasz Kozik, Wojciech Niedźwiedź and Wojciech Łużny

      Version of Record online: 28 APR 2016 | DOI: 10.1002/mats.201600010

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      The new structural model of polyaniline protonated with camphorsulfonic acid is investigated using various methods. The Debye formula and a custom algorithm are applied to calculate the X-ray diffraction pattern. Pole figures are calculated using two different methods. All these various approaches are consistent with each other and with experimental data. This shows that the model exhibits very important features.

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    1. Phase Morphologies of Binary Polymer Blends Predicted by Systematically Coarse-Grained Models (pages 336–347)

      Chaofu Wu

      Version of Record online: 18 MAY 2016 | DOI: 10.1002/mats.201500087

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      The systematically coarse-grained models are employed for simulating the two binary polymer blends comprised of poly(methyl methacrylate) and poly(vinyl chloride) or polystyrene by the molecular dynamics simulation method, which reproduces the phase behaviors that can be predicted by only the features of the three pair potentials involved in the system since the intermolecular interactions play the key roles.

    2. Step-Growth Polymerizing Systems of General Type “AfiBgi”: Calculating the Bivariate (Molecular Size) × (Number of Branch Points) Weight Distribution Using Generating Functions and Recurrences (pages 348–359)

      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.

    3. Percolation in Two-Dimensional Copolymer-Solvent Systems (pages 360–368)

      Aleksander Kuriata, Piotr Polanowski and Andrzej Sikorski

      Version of Record online: 28 APR 2016 | DOI: 10.1002/mats.201500095

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      A model of 2D copolymer systems with explicit solvent molecules is simulated and its structure is discussed. Percolation thresholds for different sequence in chain are determined.

    4. Molecular Architecture Manipulation in Free Radical Copolymerization: An Advanced Monte Carlo Approach to Screening Copolymer Chains with Various Comonomer Sequence Arrangements (pages 369–382)

      Mohammad Reza Saeb, Yousef Mohammadi, Amir Saeid Pakdel and Alexander Penlidis

      Version of Record online: 14 APR 2016 | DOI: 10.1002/mats.201500096

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      This study shows how to manipulate molecular architecture in a general free radical copolymerization. An advanced Kinetic Monte Carlo (KMC) approach is employed as the design tool. The KMC approach allows us to screen and evaluate different designs of copolymer chains with various targeted chain lengths and comonomer sequence arrangements.

    5. Kinetics of Chain Exchange between Diblock Copolymer Micelles (pages 383–391)

      Ammu Prhashanna, Saif A. Khan and Shing Bor Chen

      Version of Record online: 28 APR 2016 | DOI: 10.1002/mats.201600016

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      Multimodal relaxation arises when the spring constant in the bead-spring model is low or the length ratio of hydrophilic to hydrophobic block is large enough. This phenomenon is attributed to the increased size polydispersity of micelles with rising population of small micelles/aggregates, for which the dynamics is faster as compared to the larger counterpart.

    6. Connecting Linear Polymers Molecular Structure to Viscoelastic Properties and Melt Flow Index (pages 392–402)

      Vasileios Touloupidis, Christof Wurnitsch, Alexandra Albunia and Girish Galgali

      Version of Record online: 16 JUN 2016 | DOI: 10.1002/mats.201600028

      Thumbnail image of graphical abstract

      A modeling pathway and software tool for linking entangled linear polymer molecular properties to linear viscoelasticity and melt index (MI) values is presented. A reptation model links molecular properties to the flow curve, and then, an ANSYS Polyflow model calculates MI values based on the flow curve predicted.

    7. Calculation of Conformational Properties and Rouse Relaxation Times of PAMAM-EDA Dendrimers under Different pH Conditions (pages 403–412)

      Juan J. Freire, Ana M. Rubio and Carl McBride

      Version of Record online: 17 MAY 2016 | DOI: 10.1002/mats.201600012

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      A Monte Carlo study is performed for different properties of PAMAM-EDA dendrimers using a coarse-grained model. This study calculates different equilibrium properties and gives theoretically-based estimations of hydrodynamic and dynamic properties. A discussion of the influence of protonation is included together with a comparison with existing experimental data.

    8. Living Nitroxide-Mediated Radical Terpolymerization: General Concept and Synthetic Possibilities (pages 413–429)

      Mikhail Yu. Zaremski, Anna V. Plutalova and Innokentiy Eremeev

      Version of Record online: 16 JUN 2016 | DOI: 10.1002/mats.201600014

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      The general concept of living radical nitroxide-mediated terpolymerization is suggested. According to the activity of monomers and polymer-nitroxide adducts, terpolymerization can be living equilibrium, living quasi-equilibrium, living decaying, or non-living radical terpolymerization. The general concept is experimentally proven using the results of TEMPO and SG1 nitroxide-mediated terpolymerization in the styrene−MMA−acrylonitrile system.

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