Macromolecular Theory and Simulations

Cover image for Vol. 24 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. Theoretical Consideration of Phase Behavior of the Products of Free-Radical Copolymerization Described by the Penultimate Model

    Semion I. Kuchanov, Artem N. Bogdanov and Konstantin V. Tarasevich

    Article first published online: 26 MAY 2015 | DOI: 10.1002/mats.201500022

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    Finding of the dependence of the phase behavior of heteropolymer liquids on the chemical structure of their macromolecules is of utmost importance. Theoretical consideration of such a behavior of multiblock copolymers whose architectures are describable by the extended Markov chain has been undertaken in this paper. Our analysis reveals the possibility of the existence in their melts of phase diagrams of nontraditional appearance.

  2. Computational Investigations of Arginine-Rich Peptides Interacting with Lipid Membranes

    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.

  3. Vesicle-Like Globules of Amphiphilic Macromolecules

    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.

  4. A Baseline Model for the Simulation of Polyurethane Foams via the Population Balance Equation

    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. Exact Analytical Solution for Large-Amplitude Oscillatory Shear Flow

    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.