Macromolecular Theory and Simulations
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Materials Science Weekly Newsletter
Recently Published Articles
- Markovian Approach to Self-Condensing Vinyl Polymerization: Distributions of Molecular Weights, Degrees of Branching, and Molecular Dimensions
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.
- Molecular Dynamics Simulations of Hyperbranched PAMAM Vicsek Fractals
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.
- Complex Multicompartment Micelles from Simple ABC Linear Triblock Copolymers in 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.
- Creep–Fatigue Relationship in Polymer: Molecular Dynamics Simulations Approach
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.
- A Hybrid Algorithm for Accurate and Efficient Monte Carlo Simulations of Free-Radical Polymerization Reactions
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.