Macromolecular Theory and Simulations
Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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Recently Published Articles
- Continuous Free-Radical Polymerization with Long-Chain Branching and Scission in a Tanks-in-Series Model
Article first published online: 24 FEB 2014 | DOI: 10.1002/mats.201300148
The branched structure formed in free-radical polymerization that involves both long-chain branching and scission, as in the case of LDPE, is much different depending on the reactor types used. The figure shows how the mean-square radii of gyration of formed polymers change with the number of tanks, N in a tanks-in-series model.
- Cure Depth of Photo-Polymerized Gels
Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300172
A practical method to determine the cure depth of photo-polymerized gels is presented. While the total polymer thickness or gel thickness depends on both radiation energy and light intensity, the averaged thickness depends on radiation energy only. The profile well supports experimental results.
- Sequence-Controlled Multiblock Copolymers via RAFT Polymerization: Modeling and Simulations
Per B. Zetterlund, Guillaume Gody and Sébastien Perrier
Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300165
The synthesis of sequence-controlled polymers in the form of high-order multiblock copolymers by one-pot sequential monomer addition RAFT polymerization is examined by use of modeling and simulations implemented with the software PREDICI.
- Development of Molecular Weight Distribution in ATRP with Radical Termination
Erlita Mastan, Dapeng Zhou and Shiping Zhu
Article first published online: 20 FEB 2014 | DOI: 10.1002/mats.201300166
The existing model for chain length distribution (CLD) of ATRP is extended to account for the conversion effect. By using the extended model, the effects of loss of control and lack of livingness on the broadening of CLD are investigated separately. Livingness and control are both necessary conditions to obtain narrowly distributed polymer chains.
- Modeling of Network Formation in Reversible Addition-Fragmentation Transfer (RAFT) Copolymerization of Vinyl/Divinyl Monomers Using a Multifunctional Polymer Molecule Approach
Julio César Hernández-Ortiz, Eduardo Vivaldo-Lima, Marc Arnold Dubé and Alexander Penlidis
Article first published online: 19 FEB 2014 | DOI: 10.1002/mats.201300144
A mathematical model for RAFT copolymerization kinetics of vinyl/divinyl monomers using a multifunctional macromolecule approach has been developed. Polymer species are allowed to hold several active, intermediate free radical, and dormant radical centers at the same time, which results in a multidimensional problem. Model performance is good and in agreement with available experimental data.