Macromolecular Theory and Simulations
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- Use of Kirkwood–Buff Integrals for Extracting Distinct Diffusion Coefficients in Macromolecule–Solvent Mixtures
Version of Record online: 21 JUL 2016 | DOI: 10.1002/mats.201600040
Kirkwood–Buff integrals together with self-diffusion and viscosity provides an approximation for distinct diffusion coefficients, Ddij in macromolecule–solvent mixture. Herein, Ddij for binary PEG(i)–water(0) systems is calculated. These systems show positive values of Ddii coefficients, indicating strong PEG–PEG interaction, and providing an interaction map in PEG–water.
- You have free access to this contentMacromol. Theory Simul. 4/2016 (page 323)
Vasileios Touloupidis, Christof Wurnitsch, Alexandra Albunia and Girish Galgali
Version of Record online: 20 JUL 2016 | DOI: 10.1002/mats.201670010
Front Cover: In this work, a modeling pathway and software tool for linking entangled linear polymer molecular properties to linear viscoelasticity and melt index (MI) values is presented. A reptation model links molecular properties to the flow curve, and then, an ANSYS Polyflow model calculates MI values based on the flow curve predicted. The method is thoroughly tested and validated for uni-and bi-modal, low- and high-density polyethylene grades. An overall accuracy level in the range of 90% on average is exhibited, considering both model prediction steps: (i) MWD to flow curve and (ii) flow curve to MI. These promising results offer a valuable tool to enhance product development toward the direction of end-use polymer bulk properties prediction. Further details can be found in the article by Vasileios Touloupidis,* Christof Wurnitsch, Alexandra Albunia and Girish Galgali on page 392.
- Theoretical Study of Reactions between Oxygen-Centered Radicals (•OH and SO4•—) and Vinyl Monomers in Aqueous Phase
Julibeth M. Martinez-De la Hoz, Ivan A. Konstantinov, Steven G. Arturo and Gary Dombrowski
Version of Record online: 14 JUL 2016 | DOI: 10.1002/mats.201600023
Rate coefficients for reaction between oxygen centered radicals and vinyl monomers of industrial relevance are calculated. The methodology for the calculation is based on electronic structure calculations and on transition state theory. The figure represents the transition states for the abstraction of a hydrogen atom from a methyl methacrylate molecule by a sulfate radical.