Macromolecular Theory and Simulations

Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Cover image for Vol. 15 Issue 3

April 12, 2006

Volume 15, Issue 3

Pages 185–271

    1. Cover Picture: Macromol. Theory Simul. 3/2006 (page 185)

      Mamdouh Al-Harthi, João B. P. Soares and Leonardo C. Simon

      Article first published online: 18 APR 2006 | DOI: 10.1002/mats.200690004

      Cover: A mathematical model for atom-transfer radical polymerization with bifunctional initiators was developed. When compared to monofunctional initiators, bifunctional initiators not only produce polymers with higher molecular weight averages at higher polymerization rates, but also control their molecular weight distributions more effectively. The Figure shows how the equilibrium constant (Keq), the ratio of the activation (ka) to the deactivation (kd) rate constant, affects monomer conversion. By reducing Keq, the equilibrium is shifted towards the dormant chain side, decreasing monomer conversion. As a consequence, chain lengths also decrease but the control over the chain length distribution is improved and the polydispersity of the polymer decreases as shown in more details in the article by M. Al-Harthi, J. B. P. Soares,* and L. C. Simon on page 198.

    2. Contents: Macromol. Theory Simul. 3/2006 (pages 187–191)

      Article first published online: 18 APR 2006 | DOI: 10.1002/mats.200690005

    3. Correlations and Fluctuations of Charged Colloids as Determined by Anomalous Small-Angle X-Ray Scattering (pages 193–197)

      Arben Jusufi and Matthias Ballauff

      Article first published online: 10 APR 2006 | DOI: 10.1002/mats.200500084

    4. Mathematical Modeling of Atom-Transfer Radical Polymerization Using Bifunctional Initiators (pages 198–214)

      Mamdouh Al-Harthi, João B. P. Soares and Leonardo C. Simon

      Article first published online: 10 APR 2006 | DOI: 10.1002/mats.200500078

    5. Improving kp Data Originating from PLP Number Distributions (pages 215–225)

      Andreas Kornherr, Oskar Friedrich Olaj, Irene Schnöll-Bitai and Gerhard Zifferer

      Article first published online: 18 APR 2006 | DOI: 10.1002/mats.200500071

    6. The Morphology and Dynamics of Substrate Effects on Spinodal Decomposition in Binary Mixtures with Short-Range Potential (pages 226–237)

      Li-Tang Yan and Xu-Ming Xie

      Article first published online: 10 APR 2006 | DOI: 10.1002/mats.200500062

    7. Molecular Dynamics Simulation of the Fracture in Polymer-Exfoliated Layered Silicate Nanocomposites (pages 238–245)

      Mo Song and Lei Chen

      Article first published online: 5 APR 2006 | DOI: 10.1002/mats.200500041

    8. Influence of the Non-Perfect Step Input Concentration at the Feed Side of the Membrane Surface on the Diffusion Coefficient Evaluation (pages 246–251)

      Jirina Cermakova, Katerina Fialova, Roman Petrychkovych, Vladimir Kudrna and Petr Uchytil

      Article first published online: 18 APR 2006 | DOI: 10.1002/mats.200500073

    9. Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis (pages 252–262)

      Mihail Vladkov and Jean-Louis Barrat

      Article first published online: 6 APR 2006 | DOI: 10.1002/mats.200500079

    10. Film Growth and Surface Roughness with Effective Fluctuating Covalent Bonds in Evaporating Aqueous Solution of Reactive Hydrophobic and Polar Groups: A Computer Simulation Model (pages 263–271)

      Shihai Yang, Adam Seyfarth, Samuel P. Bateman and Ras B. Pandey

      Article first published online: 10 APR 2006 | DOI: 10.1002/mats.200500064

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