Macromolecular Theory and Simulations

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Recently Published Articles

  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.

  2. 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.

  3. 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.

  4. Kinetic Model of the Amphiphilic Copolymers with Hyperbranched Core Formed by AB2 Monomer and Bf Initiator

    Zhiping Zhou, Tongfan Hao and Deyue Yan

    Article first published online: 14 FEB 2015 | DOI: 10.1002/mats.201400102

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    The kinetic model of the amphiphilic copolymers with hyperbranched core and linear arms was developed. The molecular size distribution functions of the species obtained were analytically derived. Accordingly, the topological structures of the amphiphilic hyperbranched copolymers and the successive self-assembly shapes can be designed.

  5. Comparison of Crosslinking Algorithms in Molecular Dynamics Simulation of Thermosetting Polymers

    Changwoon Jang, Timothy W. Sirk, Jan W. Andzelm and Cameron F. Abrams

    Article first published online: 29 JAN 2015 | DOI: 10.1002/mats.201400094

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    MD simulations with ad-hoc cross-linking algorithms have been used to generate molecular models of fully cross-linked epoxy materials. Two such algorithms are compared, and it is shown that glassy-state thermal and mechanical properties were not significantly influenced by the algorithm choice. This result notwithstanding, it is shown that the two algorithms result in very different network isomers, pointing toward a possible experimental method of structure validation in future work.