Macromolecular Theory and Simulations
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Materials Science Weekly Newsletter
Recently Published Articles
- On Narrowing Chain-length Distributions in Ideally Dispersed Polymerization Systems
Ryszard Szymanski and Stanislaw Sosnowski
Article first published online: 21 AUG 2014 | DOI: 10.1002/mats.201400055
Confining of the polymerization system into small droplets results in narrowing of the chain-length distribution. When the number of growing chains in living polymerization equals to 2 then its variance is twice lower than of the Poisson distribution. When in irreversible step polymerization the number of remaining chains reaches 2 then polymer has a uniform (rectangle) distribution with dispersity equal to 1.33.
- Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion
Venkat Reddy Regatte, Hanyu Gao, Ivan A. Konstantinov, Steven G. Arturo and Linda J. Broadbelt
Article first published online: 18 AUG 2014 | DOI: 10.1002/mats.201400037
Kinetic Monte Carlo simulations allow sequence characteristics to be tallied and used in the design of copolymers with specific sequence measures as dictated by the feasible operating diagram shown here.
- An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics
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.
- Generation-Dependent Gel–Fluid Phase Transition of Membrane Caused by a PAMAM Dendrimer
Li-Qiang Xie, Jia-Wei Feng, Wen-de Tian and Yu-Qiang Ma
Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400029
High-generation PAMAM dendrimers can fluidize gelled lipids in their vicinity. This facilitates the bending of the gelled bilayers and the formation of DMPG-rich microdomains. However, the projected area of the membrane is not changed during the fluidization process. Molecular dynamics simulations suggest that high-generation dendrimers thin the gelled membrane locally, supporting experimental observations on the interactions between cationic nanoparticles and gel-phase membranes.
- Phase Behavior of a Single Structured Ionomer Chain in Solution
Dipak Aryal, Thusitha Etampawala, Dvora Perahia and Gary S. Grest
Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400046
The conformation of a structured pentablock ionic polymer in a mixture of cyclohexane and heptane and in water is demonstrated. In the mixed solvent, the flexible and end blocks are swollen while the sulfonated polystyrene center block is collapsed. In water, all the blocks of the pentablock are collapsed into a nearly spherical shape.