Macromolecular Theory and Simulations
Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Materials Science Weekly Newsletter
Recently Published Articles
- Theoretical Consideration of Phase Behavior of the Products of Free-Radical Copolymerization Described by the Penultimate Model
Semion I. Kuchanov, Artem N. Bogdanov and Konstantin V. Tarasevich
Article first published online: 26 MAY 2015 | DOI: 10.1002/mats.201500022
Finding of the dependence of the phase behavior of heteropolymer liquids on the chemical structure of their macromolecules is of utmost importance. Theoretical consideration of such a behavior of multiblock copolymers whose architectures are describable by the extended Markov chain has been undertaken in this paper. Our analysis reveals the possibility of the existence in their melts of phase diagrams of nontraditional appearance.
- Computational Investigations of Arginine-Rich Peptides Interacting with Lipid Membranes
Juan-mei Hu, Wen-de Tian and Yu-qiang Ma
Article first published online: 21 MAY 2015 | DOI: 10.1002/mats.201500023
The translocation of hexa-arginine peptides across membrane is investigated by computer simulations. It is found the translocation efficiency of the bundled peptides is much higher than that of the random case. Further, the primary role of the hydrophobic group of peptide amphiphiles is facilitating the formation of aggregation for improving their penetration efficiency. We propose that peptides with high charge density and proper hydrophobic tails will be the candidates in designing drug carriers.
- Vesicle-Like Globules of Amphiphilic Macromolecules
Anna A. Glagoleva, Valentina V. Vasilevskaya and Alexei R. Khokhlov
Article first published online: 19 MAY 2015 | DOI: 10.1002/mats.201500024
Spontaneous formation of a vesicle-like capsule by a collapsed macromolecule with amphiphilic monomer units is demonstrated for the first time by means of molecular dynamics computer simulation. Such vesicle-like globules are formed by long macromolecules with solvophilic backbone and short solvophobic side groups and could be prospective for practical applications as nanocapsules and nanocarriers.
- A Baseline Model for the Simulation of Polyurethane Foams via the Population Balance Equation
Mohsen Karimi and Daniele L. Marchisio
Article first published online: 19 MAY 2015 | DOI: 10.1002/mats.201500014
This manuscript describes a new mathematical model for the simulation of polyurethane foams, which for the first time employs a population balance model for describing the evolution of the bubble (or cell) size distribution of the foam. The model is here validated against experiments from the literature and will be further developed in our future work.
- Exact Analytical Solution for Large-Amplitude Oscillatory Shear Flow
Chaimongkol Saengow, Alan Jeffrey Giacomin and Chanyut Kolitawong
Article first published online: 18 MAY 2015 | DOI: 10.1002/mats.201400104
We derive the first exact analytical solution for the extra stress tensor in LAOS flow for both the normal stress differences and the shear stress responses. Our exact solution agrees with the measured behaviors for three molten plastics, not only for alternance, but also for startup.