Macromolecular Theory and Simulations

Cover image for Vol. 24 Issue 3

Early View (Online Version of Record published before inclusion in an issue)

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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  1. Full Papers

    1. 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.

    2. 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.

  2. Communications

    1. 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.

  3. Full Papers

    1. 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.

    2. Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide

      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.

  4. Full Paper

    1. Temperature Dependence of Structural Properties and Chain Configurational Study: A Molecular Dynamics Simulation of Polyethylene Chains

      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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      Micro-structural evolution of polyethylene across the glass transition temperature is investigated by full atom molecular dynamic simulation. The relationship between the specific volume and the temperature can be used to determine glass temperature of amorphous polyethylene system. The dihedral distribution of the overall bonds of the amorphous polyethylene chain system keeps 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. Full Papers

    1. Analysis of Advective–Diffusive Transport in Complex Mixing Devices by the Diffusive Mapping Method

      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.

  6. Communications

    1. New Structural Model of PANI/CSA Conducting Polymer System Obtained by Molecular Dynamics Simulations

      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.

  7. Full Papers

    1. Realistic Representation of Kinetics and Microstructure Development During Chain Shuttling Polymerization of Olefin Block Copolymers

      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.

    2. 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.


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