Macromolecular Theory and Simulations
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Recently Published Articles
- On the Importance of the Principle of Microscopic Reversibility in Copolymerization Systems (pages 221–224)
Article first published online: 6 MAY 2013 | DOI: 10.1002/mats.201300005
The principle of microscopic reversibility appears to be extremely important in copolymerization systems. Application of this principle to copolymerization proceeding with the exchange of copolymer segments proves that the rate constants of heterogeneous reshuffling are not independent variables but are functions of the homogeneous exchange rate constants and copolymerization thermodynamics.
- Comparative Kinetic Monte Carlo study of the Sulfinyl and Dithiocarbamate Precursor Route toward Highly Regioregular MDMO-PPV (pages 246–255)
Paul H. M. Van Steenberge, Dagmar R. D'hooge, Joke Vandenbergh, Marie-Françoise Reyniers, Peter J. Adriaensens, Dirk J. M. Vanderzande and Guy B. Marin
Article first published online: 3 MAY 2013 | DOI: 10.1002/mats.201200088
A kinetic Monte Carlo (kMC) modeling study is presented for the synthesis of poly(2-methoxy-5-(3′,7′-dimethyloctyloxy)-1,4-phenylenevinylene) (MDMO-PPV) via the sulfinyl and dithiocarbamate precursor route, in which the regioregularity is assessed via the simulated triad distribution. It is shown that the sulfinyl route provides a faster way toward highly regioregular MDMO-PPV despite a more difficult synthesis of the premonomers.
- Percolation in Two-Dimensional Copolymer Systems (pages 238–245)
Piotr Polanowski, Edyta Wawrzyńska and Andrzej Sikorski
Article first published online: 10 APR 2013 | DOI: 10.1002/mats.201200086
Lattice models of copolymers and polymer blends at good solvent conditions are studied by means of Monte Carlo simulations using the Cooperative Motion Algorithm. The percolation threshold is found to be very weakly dependent on the chain length and the main factor that influences this threshold is the screening effect of other parts of chains.