Macromolecular Theory and Simulations

Cover image for Vol. 26 Issue 5

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. 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.

  2. Molecular Weight Distribution Simulation in Equilibrium Ring-Opening Polymerization: A New Macroscopic Model

    Teng Long, Chen Zhang, Hui Liu, Xin Chen, Shigui Zhao and Chuanjian Zhou

    Version of Record online: 9 OCT 2017 | DOI: 10.1002/mats.201700057

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    A macroscopic model is established to predict molecular weight distribution in polymerization, especially in equilibrium ring-opening polymerization. This model can calculate faster and occupy less memory when compared with the Monte Carlo simulation under the same conditions. By avoiding the use of Monte Carlo methods using random generation, it provides more detailed and precise results and is verified by experimental results.

  3. Network Polydispersity and Deformation-Induced Damage in Filled Elastomers

    Mohammad Tehrani, Mohammad Hossein Moshaei and Alireza S. Sarvestani

    Version of Record online: 9 OCT 2017 | DOI: 10.1002/mats.201700038

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    A model is presented to examine the effect of network polydispersity on elasticity and strength of filled elastomers. The results of the study show that the polydispersity effectively controls bulk failure. Short strands adsorbed to the surface of fillers are the culprits for damage and their finite extensibility determines the mechanical strength.

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    Acrylate Network Formation by Free-Radical Polymerization Modeled Using Random Graphs

    Verena Schamboeck, Ivan Kryven and Pieter D. Iedema

    Version of Record online: 18 SEP 2017 | DOI: 10.1002/mats.201700047

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    The evolving topology of a diacrylate polymer network driven by a free radical polymerization is modeled by combining the monomer population balance and the random graph approach. The molecular weight distribution and gel fractions for different species are discussed, and an analytic criterion for the transition into the gel regime is presented.

  5. Simulating Light Scattering Behavior of Branched Molecules

    Jacques C. J. F. Tacx and Piet D. Iedema

    Version of Record online: 15 SEP 2017 | DOI: 10.1002/mats.201700058

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    Characterization of polymer with long chain branches by molecular weight and mean square radius of gyration inline image using multi-angle light scattering is improved by modeling. Predicting scattering function P−1(θ) from branching was previously applied to simple combs or stars. Branching topology computed from kinetics enables calculating P−1(θ) and inline image from intramolecular distances. Terminally branched molecules and low-density Polyethylene topologies show marked differences.