Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 4

July 2015

Volume 24, Issue 4

Pages 279–406

  1. Cover Picture

    1. Top of page
    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communications
    6. Full Papers
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      Cover Picture: Macromol. Theory Simul. 4∕2015 (page 279)

      Maciej Śniechowski, Remigiusz Borek, Konrad Piwowarczyk and Wojciech Łużny

      Article first published online: 20 JUL 2015 | DOI: 10.1002/mats.201570011

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      Front Cover: A new structural model of polyaniline (PANI) protonated with camphorsulfonic acid (CSA) is obtained via molecular dynamics simulations. The only stable and highly ordered structure of the system is characterized by double layers of PANI separated by double layers of CSA. The most important conclusion is that an identical final result is reached while starting from several quite different initial arrangements. Further details can be found in the article by M. Śniechowski, R. Borek, K. Piwowarczyk, and W. Łużny* on page 284.

  2. Masthead

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    1. Masthead: Macromol. Theory Simul. 4∕2015 (page 280)

      Article first published online: 20 JUL 2015 | DOI: 10.1002/mats.201570012

  3. Contents

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    1. Contents: Macromol. Theory Simul. 4∕2015 (pages 281–283)

      Article first published online: 20 JUL 2015 | DOI: 10.1002/mats.201570013

  4. Communications

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    1. New Structural Model of PANI/CSA Conducting Polymer System Obtained by Molecular Dynamics Simulations (pages 284–290)

      Maciej Śniechowski, Remigiusz Borek, Konrad Piwowarczyk and Wojciech Łużny

      Article first published online: 31 MAR 2015 | DOI: 10.1002/mats.201400105

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      The structure of polyaniline protonated with camphorsulfonic acid has been modeled by molecular dynamics simulations. All partial charges have been derived from DFT quantum calculations and a new force field has been applied. The resulting stable structure is characterized by double layers of PANI separated by double layers of CSA. The new model is in good agreement with several experimental data.

    2. A Baseline Model for the Simulation of Polyurethane Foams via the Population Balance Equation (pages 291–300)

      Mohsen Karimi and Daniele L. Marchisio

      Article first published online: 19 MAY 2015 | DOI: 10.1002/mats.201500014

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      This manuscript describes a new mathematical model for the simulation of polyurethane foams, which for the first time employs a population balance model for describing the evolution of the bubble (or cell) size distribution of the foam. The model is here validated against experiments from the literature and will be further developed in our future work.

  5. Full Papers

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    2. Cover Picture
    3. Masthead
    4. Contents
    5. Communications
    6. Full Papers
    1. Modeling of Branching Distributions in Butyl Acrylate Polymerization Applying Monte Carlo Methods (pages 301–310)

      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. Realistic Representation of Kinetics and Microstructure Development During Chain Shuttling Polymerization of Olefin Block Copolymers (pages 311–321)

      Mostafa Ahmadi and Amin Nasresfahani

      Article first published online: 25 MAR 2015 | DOI: 10.1002/mats.201500004

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      An effective model is developed for representation of kinetics and microstructure evolution in the course of chain shuttling polymerization in the view of both OBC chains and individual hard and soft blocks.

    3. Analysis of Advective–Diffusive Transport in Complex Mixing Devices by the Diffusive Mapping Method (pages 322–334)

      Oleksandr Gorodetskyi, Iaroslav Vivat, Michel F. M. Speetjens and Patrick D. Anderson

      Article first published online: 1 APR 2015 | DOI: 10.1002/mats.201400083

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      Mixing in realistic industrial devices is of great relevance. The diffusive mapping method is a flexible technique for mixing simulations inside complex geometries. This study applies this method to advective–diffusive transport in two prototypical 3D industrial mixers. It is combined with the extended finite element method (XFEM), enabling reliable and efficient computation of evolving concentration fields.

    4. Temperature Dependence of Structural Properties and Chain Configurational Study: A Molecular Dynamics Simulation of Polyethylene Chains (pages 335–343)

      Haifeng Lu, Zhiping Zhou, Tongfan Hao, Xubo Ye and Yijing Ne

      Article first published online: 3 APR 2015 | DOI: 10.1002/mats.201500007

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      Microstructural evolution of polyethylene across the glass transition temperature is investigated by full atom molecular dynamics simulations. The relationship between specific volume and temperature can be used to determine glass temperatures of amorphous polyethylene systems. The dihedral distribution of the overall bonds of the system is consistent with the rotational isomeric state scheme. The dependence of isomer probability of skeletal bonds and average radius of gyration on temperature also can be used to estimate the glass temperature.

    5. Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide (pages 344–351)

      Sooraj Kunnikuruvan, Priya V. Parandekar, Om Prakash, Thomas K. Tsotsis, Sumit Basu and Nisanth N. Nair

      Article first published online: 5 MAY 2015 | DOI: 10.1002/mats.201500019

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      Quantum mechanical calculations combined with microkinetic analysis are used to explore the oxidative degradation of a commercially important polyimide, PMR-15, at high temperatures. The most vulnerable moiety of this polyimide and the rate determining step of the oxidative degradation are scrutinized. Possible modifications on PMR-15 to improve its thermo-oxidative stability are thereby proposed.

    6. Exact Analytical Solution for Large-Amplitude Oscillatory Shear Flow (pages 352–392)

      Chaimongkol Saengow, Alan Jeffrey Giacomin and Chanyut Kolitawong

      Article first published online: 18 MAY 2015 | DOI: 10.1002/mats.201400104

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      We derive the first exact analytical solution for the extra stress tensor in LAOS flow for both the normal stress differences and the shear stress responses. Our exact solution agrees with the measured behaviors for three molten plastics, not only for alternance, but also for startup.

    7. Vesicle-Like Globules of Amphiphilic Macromolecules (pages 393–398)

      Anna A. Glagoleva, Valentina V. Vasilevskaya and Alexei R. Khokhlov

      Article first published online: 19 MAY 2015 | DOI: 10.1002/mats.201500024

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      Spontaneous formation of a vesicle-like capsule by a collapsed macromolecule with amphiphilic monomer units is demonstrated for the first time by means of molecular dynamics computer simulation. Such vesicle-like globules are formed by long macromolecules with solvophilic backbone and short solvophobic side groups and could be prospective for practical applications as nanocapsules and nanocarriers.

    8. Computational Investigations of Arginine-Rich Peptides Interacting with Lipid Membranes (pages 399–406)

      Juan-mei Hu, Wen-de Tian and Yu-qiang Ma

      Article first published online: 21 MAY 2015 | DOI: 10.1002/mats.201500023

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      The translocation of hexa-arginine peptides across membrane is investigated by computer simulations. It is found the translocation efficiency of the bundled peptides is much higher than that of the random case. Further, the primary role of the hydrophobic group of peptide amphiphiles is facilitating the formation of aggregation for improving their penetration efficiency. We propose that peptides with high charge density and proper hydrophobic tails will be the candidates in designing drug carriers.

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