Macromolecular Theory and Simulations

Cover image for Vol. 26 Issue 6

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. Multiscale Modeling Scheme for Simulating Polymeric Melts: Application to Poly(Ethylene Oxide)

    C. Wu

    Version of Record online: 13 DEC 2017 | DOI: 10.1002/mats.201700066

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    A new coarse-grained (CG) potential is parameterized for simulating the poly(ethylene oxide) bulks, which reproduces the volumetric properties and confirms the excellent chain-length and temperature transferability. Furthermore, some critical conformational and dynamical properties are captured. The multiscale modeling scheme used to develop the CG model holds a bright promise in predicting thermal–mechanical properties of specific complex polymers.

  2. Numerical Simulation of the Crack Formation in the Quenched Poly(l-lactic acid) Spherulites

    Yanping Liu, Hanghang Wei, Junli Wang and Qian Li

    Version of Record online: 13 DEC 2017 | DOI: 10.1002/mats.201700043

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    The mechanism of crack formation in poly(l-lactic acid) spherulite is studied in this work by a simulation method. The distribution of thermal stress present circular ring and regular simple harmonic with half amplitude is displayed on the stress curves. From the differential result of thermal stress, it can be speculated that the regular fluctuations may play an important role in the formation of circular crack.

  3. Adding Nonconnected Monomers to Manage the Layering Crystallization of Polymers on Athermal Substrate

    Huan Yang, Xue-Zheng Cao, Bin Zhou, Yong-Song Liu and Chen-Xu Wu

    Version of Record online: 11 DEC 2017 | DOI: 10.1002/mats.201700068

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    Role of single monomers on intriguing the layering crystallization of polymer chains on athermal substrate is systematically investigated using molecular dynamics simulations. It is proposed and confirmed that, during the crystallization, the conformational entropy loss of flattened polymer chains is compensated by a translational entropy increase of nonconnected monomers.

  4. Modeling of RAFT Copolymerization with Crosslinking of Styrene/Divinylbenzene in Supercritical Carbon Dioxide

    Porfirio López-Domínguez, Julio César Hernández-Ortiz and Eduardo Vivaldo-Lima

    Version of Record online: 5 DEC 2017 | DOI: 10.1002/mats.201700064

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    The network formation of styrene/divinylbenzene in the presence of RAFT agents, carried out in supercritical CO2, is addressed. The model accounts for polymerization in two phases, but gel formations is assumed to occur in the polymer-rich phase. The properties of the system are significantly affected by the amount of RAFT agent.

  5. On the Robustness of Forward and Inverse Artificial Neural Networks for the Simulation of Ethylene/1-Butene Copolymerization

    Thanutchoke Charoenpanich, Siripon Anantawaraskul and João B. P. Soares

    Version of Record online: 26 OCT 2017 | DOI: 10.1002/mats.201700042

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    Two artificial neural networks are developed to describe ethylene/1-butene copolymerization with a two single-site-type catalyst: the forward model to predict average chain microstructures and the inverse model to estimate polymerization conditions. Robustness of both models is also evaluated.