Macromolecular Theory and Simulations
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Materials Science Weekly Newsletter
Recently Published Articles
- Equilibrium Distribution of Semiflexible Polymer Chains between a Macroscopic Dilute Solution Phase and Small Voids of Cylindrical Shape
Xiaoyan Wang, Meng Tang and Yanwei Wang
Article first published online: 1 JUL 2015 | DOI: 10.1002/mats.201500029
Two questions are answered: (i) which size parameter correlates best with the equilibrium partition coefficients of linear semiflexible chains in the range relevant to polymer separation in GPC? (ii) For two chains with the same contour length but different persistence length in equilibrium with a cylindrical pore, which chain spends less free energy to get in.
- Azeotropic Equilibrium Copolymerization
Article first published online: 29 JUN 2015 | DOI: 10.1002/mats.201500034
Reversible copolymerization can behave azeotropically only when certain relationships, given in the paper, between the equilibrium and rate constants of homo- and cross-propagations are held. The main conditions for azeotropicity of the reversible copolymerization ensure that the compositions and microstructures of initially formed copolymer and of that at the system equilibrium are identical.
- Systematic Coarse Graining of a High-Performance Polyimide
Sudharsan Pandiyan, Priya V. Parandekar, Om Prakash, Thomas K. Tsotsis and Sumit Basu
Article first published online: 19 JUN 2015 | DOI: 10.1002/mats.201500009
The figure shows three mapping schemes of molecular fragments in the backbone of the commercial polyimide HFPE-30. A coarse-grained representation with large number of beads is necessary to predict static and configurational properties. However, with smaller number of beads and an appropriate amount of friction on the beads, we are able to predict glass transition temperature and stress–strain response.
- Hierarchical Microstructures Self-Assembled from Linear Multiblock Copolymers in Thin Films
Jingyuan Lin, Shuting Gong, Xu Zhang and Liquan Wang
Article first published online: 16 JUN 2015 | DOI: 10.1002/mats.201500031
In thin films of linear multiblock copolymers, not only the period of large- and small-length-scale lamellae but also the orientation of small-length-scale lamellae can be tuned by varying film thickness. Moreover, a reentrant phase transition of perpendicular lamellae-in-lamellae with increasing the film thickness is revealed.
- Monte Carlo Simulation Studies of Regular and Irregular Dendritic Polymers
Edyta Wawrzyńska, Andrzej Sikorski and Gerhard Zifferer
Article first published online: 8 JUN 2015 | DOI: 10.1002/mats.201500036
Regular and irregular dendritic polymers, the latter realized for several types of branch-length distributions, are simulated and their properties are compared. In addition, for the regular case emphasis is given to parameters in the limit of infinite branch length (spacer length) in order to obtain model independent results.