Macromolecular Theory and Simulations

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Recently Published Articles

  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.

  2. A Cross-Linking Copolymerization Mathematical Model Including Phase Separation and Cyclization Kinetics

    Leandro G. Aguiar

    Article first published online: 1 APR 2015 | DOI: 10.1002/mats.201500018

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    The gelation dynamics is modeled through the Numerical Fractionation technique, which is applied for gel and sol phases (the numbers represent the chain generations). The cyclization reactions' rate depends on the degree of polymerization and on the good/poor solvent mixture's composition. These reactions are responsible for delaying the gelation process, affecting the porosity of the polymer particle, as shown in simulation results.

  3. 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.

  4. 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.

  5. 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.

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