Macromolecular Theory and Simulations
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Recently Published Articles
- The PLP-SEC Method: Perspectives and Limitations
Patrick Drawe and Michael Buback
Article first published online: 7 OCT 2015 | DOI: 10.1002/mats.201500048
The PLP-SEC method runs into difficulties with radical termination being too fast or too slow and in case of significant chain transfer and SEC broadening. The suitable selection of pulse repetition rate and photoinitiator concentration is emphasized for slow termination as with ionized monomers.
- Catenation Equilibria Between Ring Oligomers and Their Relation to Effective Molarities: Models From Theories and Simulations
Stefano Di Stefano and Gianfranco Ercolani
Article first published online: 7 OCT 2015 | DOI: 10.1002/mats.201500050
On the basis of theories and simulations, the authors propose five models giving the equilibrium constant Kij for the catenation of two ring oligomers, Ci and Cj, as a function of the Effective Molarity EM1, that is the physico-chemical parameter expressing the ease of cyclization of the strainless ring monomer C1.
- Orientation of Anisometric Layered Silicate Particles in Uncompatibilized and Compatibilized Polymer Melts Under Shear Flow: A Dissipative Particle Dynamics Study
Ali Gooneie, Stephan Schuschnigg and Clemens Holzer
Article first published online: 29 SEP 2015 | DOI: 10.1002/mats.201500045
The orientation of a three-layered silicate particle in uncompatibilized and compatibilized polymer melts is studied under shear flows utilizing dissipative particle dynamics. It is shown that the layers rearrange themselves so that their surfaces would be normal to the velocity gradient direction. The orientation process is found to be more stable in compatibilized systems even at low shear-rates.
- Molecular Dynamic Simulation of Oxaliplatin Diffusion in Poly(lactic acid-co-glycolic acid). Part A: Parameterization and Validation of the Force-Field CVFF
Jurgen Lange, Fernando Gomes de Souza junior, Marcio Nele, Frederico Wanderley Tavares, Iuri Soter Viana Segtovich, Guilherme Carnerio Queiroz da Silva and José Carlos Pinto
Article first published online: 22 SEP 2015 | DOI: 10.1002/mats.201500049
Drug delivery systems (DDS) based on poly(lactic-co-glycolic acid) nanoparticles including platinum complexes as oxaliplatin have been recommended for the enhancement of the efficiency in colorectal cancer treatment. The influence of different factors affecting the delivering rates of oxaliplatin in this type of DDS can be analyzed through Molecular Dynamic Simulations with the adaptation of existent force-fields for organic molecules.
- Self-Organization of Polyurethane Pre-Polymers as Studied by Self-Consistent Field Theory
Feng Li, Remco Tuinier, Ilse van Casteren, Ronald Tennebroek, Ad Overbeek and Frans A. M. Leermakers
Article first published online: 2 SEP 2015 | DOI: 10.1002/mats.201400106
Using self-consistent field (SCF) theory with a molecularly detailed model, the authors study the self-assembly of polyurethane pre-polymer dispersions in aqueous solutions. Insight into the physical–chemical behavior of PU pre-polymer dispersions is obtained. Details like radial volume fraction distribution of six representative PU pre-polymers and water on a single swollen micelle are shown in this paper.