Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Editors: Stefan Spiegel, Kirsten Severing
Online ISSN: 1521-3919
Associated Title(s): Macromolecular Chemistry and Physics, Macromolecular Materials and Engineering, Macromolecular Rapid Communications, Macromolecular Reaction Engineering
Article first published online: 15 DEC 2014 | DOI: 10.1002/mats.201400071
A Markovian model is proposed for the self-condensing vinyl polymerization (SCVP), to investigate the full distributions of chain lengths, degrees of branching, and molecular dimensions. When the polymer molecules are fractionated by the chain length, the universal curves for the degree of branching, and the molecular dimension, which are invariant during the course of polymerization were discovered.
Florian Fürstenberg, Andrey A. Gurtovenko, Maxim Dolgushev and Alexander Blumen
Article first published online: 19 NOV 2014 | DOI: 10.1002/mats.201400063
Highly symmetrical, deterministic structures are important representatives for hyperbranched macromolecules; in particular, fractal structures cover a broad class of model polymeric systems. Here, polyamidoamine Vicsek fractals are studied by employing extensive molecular dynamics simulations along with the coarse-grained MARTINI force-field to unravel their structural and dynamic characteristics in dilute solution.
Yang Zhou, Hong-Gang Xia, Xin-Ping Long, Xiang-Gui Xue and Wen Qian
Article first published online: 17 NOV 2014 | DOI: 10.1002/mats.201400072
Rich multicompartment micelles, such as raspberry-onion, helix-on-sphere, cage, ring, worm, bowl, can be formed by the self-assembly of the simplest linear ABC terpolymers in solutions, which is beyond the traditional understanding.
Iwan H. Sahputra and Andreas T. Echtermeyer
Article first published online: 3 NOV 2014 | DOI: 10.1002/mats.201400041
The creep–tensile fatigue relationship is investigated using MD simulations for amorphous polyethylene. Increasing R-ratio of fatigue reduces mean strain while creep produces the lowest mean strain. Fatigue and creep cause significant changes of the van der Waals and dihedral potential energies. Polymer chains move creating more un-twisted dihedral angles and the unfolding of polymer chains along the loading direction.
Amit K. Tripathi and Donald C. Sundberg
Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400062
An hybrid stochastic simulation approach for free-radical polymerization reaction is demonstrated which is significantly faster than complete Monte Carlo simulation methods while maintaining all the features of complete Monte Carlo apprach. Also, appropriate simulation volume for the simulation of free-radical polymerization is derived.
Meng Song, Xiu-Ying Zhao, Tung W. Chan, Li-Qun Zhang and Si-Zhu Wu
Article first published online: 28 OCT 2014 | DOI: 10.1002/mats.201400054
By combining molecular dynamics simulations and experiment, hydrogen bonds interaction and microstructures are investigated in AO-80/NBVC composites. An attempt is made to establish microstructure-property relationships for elucidating the damping mechanism by experimental and MD simulation methods.
Alison J. Scott, Afsaneh Nabifar, Chandra Mouli R. Madhuranthakam and Alexander Penlidis
Article first published online: 27 OCT 2014 | DOI: 10.1002/mats.201400049
Bayesian design of experiments is a sequential, iterative, optimal and versatile technique that can be applied to complex polymerizations. In this work, it is applied to a simulated emulsion acrylonitrile butadiene rubber production in a series of CSTRs. Bayesian design results can reduce the experimental effort considerably, and are in tune with process understanding and reaction fundamentals.
Mohsen Najafi and Mahmoud Parvazinia
Article first published online: 24 OCT 2014 | DOI: 10.1002/mats.201400069
The effect of fragmentation rate of a catalyst/polymer particle and diffusivity ratio inside cracks to fragments on reaction rate and molecular weight distribution are studied. A split algorithm is developed to reduce the computational cost. In fragmentation process, the radial cracks play an important role to feed monomer into the particle to increase the reaction rate.
Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201400047
Numerically calculated values of hydrodynamic branching index in dependence of the radius-of-gyration branching index, g, obey the h3 rule (data of Kurata and Fukatsu (1-4) and ours (straight line)) whereas the points of Zimm and Kilb deviate heavily (5). The value of the branching exponent equal to one appears therefore a plausible approximation.
Nan K. Li, William H. Fuss and Yaroslava G. Yingling
Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400043
The newly developed ISIS DPD model with implicit representation of the effect of salt concentration is applied to explore the structural conformations of a long polyelectrolyte and micellization of polyelectrolyte block copolymers in aqueous solution.