Macromolecular Theory and Simulations

Cover image for Vol. 27 Issue 2

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. Simulation of Nonporous Polymeric Membranes Using CFD for Bioethanol Purification

    Mehdi Asadollahzadeh, Nahid Raoufi, Mashallah Rezakazemi and Saeed Shirazian

    Version of Record online: 12 MAR 2018 | DOI: 10.1002/mats.201700084

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    Development of efficient process for ethanol dehydration is of great importance. This work presents a methodology for understanding pervaporation process for ethanol dehydration. The method utilizes Maxwell–Stefan approach for modeling mass transfer in the feed solution, while Fick's law for transfer of solute through the membrane.

  2. Quantitative Evaluation of the End-to-End Correlation Vector and of the Mean Square Displacement of the Molecules' Center in a Telechelic Polymer under Several Shear Rates Values

    Carlo Manassero and Carlo Castellano

    Version of Record online: 7 MAR 2018 | DOI: 10.1002/mats.201700096

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    A theoretical study about the quantitative correlation with respect to the time of the end-to-end correlation vector and mean square displacement of the molecular mass barycenter of telechelic polymers is reported. Using the methodology of molecular dynamics simulation 28 different cases are analyzed, corresponding to four different values of terminal beads interactions coupled to seven shear rates applied.

  3. Intelligent Monte Carlo: A New Paradigm for Inverse Polymerization Engineering

    Yousef Mohammadi, Mohammad Reza Saeb, Alexander Penlidis, Esmaiel Jabbari, Philippe Zinck, Florian J. Stadler and Krzysztof Matyjaszewski

    Version of Record online: 27 FEB 2018 | DOI: 10.1002/mats.201700106

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    Traditional computational methods simulate the microstructure of polymer chains from input polymerization conditions. In this contribution, the intelligent Monte Carlo (IMC) approach able to predict optimal recipe/operating conditions for synthesizing complex copolymer molecules with predefined microstructures as input is introduced. The chain shuttling copolymerization is chosen as the first test case.

  4. Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self-Avoiding Model on Mechanical Properties

    Rangsiman Ketkaew and Yuthana Tantirungrotechai

    Version of Record online: 12 FEB 2018 | DOI: 10.1002/mats.201700093

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    The mechanical properties of single-walled carbon nanotube crosslinked polyisoprene composite was investigated by the dissipative particle dynamics. The mechanical strength of the composite increases as a function of nanotube concentrations attributed to the nanotube self-aggregation and the restricted motion of crosslinked entangled polyisoprene described correctly by augmenting the modified segmental repulsive potential.

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    Happy Times for the Macromolecular Journals

    Kirsten Severing and Stefan Spiegel

    Version of Record online: 24 JAN 2018 | DOI: 10.1002/mats.201700099