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Volume 19 Issue 5 (July 19, 2010)

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Macromol. Theory Simul. 5/2010 (p NA)
Kolattukudy Poulose Santo, Andriy Kovalenko, Maria Stepanova
Published Online: Jul 12 2010 8:42AM
DOI: 10.1002/mats.201090007

	Cover: The image represents results of 3D modeling of mesoscopic phases adopted by amphiphilic lipids at air-water interfaces. The cylindrical, lamellar, and hybrid structures demonstrate the predicted morphologies for saturated lipids. The graph represents a non-uniform quasi-2D distribution of the lipids within the quasi-planar micelles. Further details can be found in the article by K. Poulose Santo, A. Kovalenko, and M. Stepanova* on page 228.

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Contents

Macromol. Theory Simul. 5/2010 (p 215-217)

Published Online: Jul 12 2010 8:42AM
DOI: 10.1002/mats.201090008

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Frontispiece

Macromol. Theory Simul. 5/2010 (p NA)

Published Online: Jul 12 2010 8:42AM
DOI: 10.1002/mats.201090009

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Special Article Series - Full Paper

Describing the Structure of a Randomly Hyperbranched Polymer (p 219-227)
Dominik Konkolewicz, Angus Gray-Weale, Sébastien Perrier
Published Online: Jun 22 2010 8:03AM
DOI: 10.1002/mats.201000006

	A model for the structures of hyperbranched polymers is outlined, focusing on how physical considerations affect the properties of the polymer. This model can predict the structures of a wide variety of randomly hyperbranched polymers, in each case the polymer is made by random attachment of the units. The predictions of the model can be compared to experiments to test whether an experimental polymer is consistent with the hyperbranched structures predicted by the model.

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Full Papers

Self-Consistent Field Modeling of Three-Dimensional Morphologies of Branched Lipid Surfactant at Air-Water Interface (p 228-239)
Kolattukudy Poulose Santo, Andriy Kovalenko, Maria Stepanova
Published Online: May 4 2010 12:55AM
DOI: 10.1002/mats.200900076

	Off-lattice self consistent field theory is used to study three-dimensional morphological phases and thermodynamics of structural phase transitions in amphiphilic branched lipids at air-water interfaces. Mesoscopic morphologies adopted by double-tailed lipids representative of dipalmitoyl phosphatidyl choline (DPPC) as well as unsaturated lipids are investigated as a function of the relative lipid content in the system.

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AB-Block Copolymer with Moving B Blocks as a Model for Interpolymer Complexes (p 240-248)
Olga S. Pevnaya, Elena Yu. Kramarenko, Alexei R. Khokhlov
Published Online: Apr 21 2010 1:58AM
DOI: 10.1002/mats.200900078

	The structure of non-stoichiometric interpolymer complexes between a long macromolecule and shorter polymer chains is studied by Monte Carlo computer simulation of a single block copolymer containing B monomer units capable to move along the chain. With an increase in the attraction between B monomer units the chain collapse takes place accompanied by intrachain separation of A and B units with the formation of globule with a tail conformations.

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Radical Desorption Kinetics in Emulsion Polymerization, 2 - Brownian Dynamics Simulation of Radical Desorption in Non-Homogeneous Particles (p 249-257)
Hugo F. Hernandez, Klaus Tauer
Published Online: Apr 30 2010 4:11AM
DOI: 10.1002/mats.200900089

	The rate of radical desorption in non-homogeneous particles is estimated using BD simulation and compared with theoretical models. Exact analytical solutions cannot be obtained in most cases, whereas BD appears as a useful and efficient alternative for investigating several effects including the geometry and composition of polymer particles on the kinetics of radical desorption, and therefore, on the kinetics of emulsion polymerization.

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Conformational Properties of Polymer Mushrooms Under Spherical and Cylindrical Confinement (p 258-268)
Rong Wang, Peter Virnau, Kurt Binder
Published Online: May 18 2010 10:52AM
DOI: 10.1002/mats.200900085

	We perform Monte Carlo simulations of a single polymer, which is grafted to the inside of a cylinder or a sphere. When the typical size of the polymer is smaller than the radius of the cylinder, the polymer looks like a cigar, which either extends to the left or the right of the grafting point (compare with figure). When the polymer size is smaller than a confining sphere, the polymer behaves like in semi-dilute solution.

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On the Ordering of Statistical Multiblock Copolymers (p 269-277)
Arkadiy D. Litmanovich, Vadim V. Podbelskiy, Yaroslav V. Kudryavtsev
Published Online: Apr 21 2010 1:58AM
DOI: 10.1002/mats.200900092

	Generation of statistical copolymer AB chains by a polymer-analogous reaction and their ordering are studied by Monte Carlo simulations for a simple 2D model. The efficiency of ordering depends on the chain length, unit distribution, and unit-unit interaction energy. The figure demonstrates the dependence in the ordering coefficient /in on the mean composition p of a purely random (1) and multiblock (2) copolymer.

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A Monte Carlo Simulation of Homogeneous Crystallization in Confined Spaces: Effect of Crystallization Kinetics on the Avrami Exponent (p 278-287)
Yury Yuryev, Paula Wood-Adams
Published Online: Jun 2 2010 1:59AM
DOI: 10.1002/mats.200900086

	Extensive Monte Carlo simulations of homogeneous spherulitic crystallization were performed for growth ratesG in the range of 1-200 µm · min-1 and nucleation rates N in the range of 105-108 m-3 · s-1 which covers the crystallization parameters for the majority of high molecular weight compounds. A proposed empirical sigmoidal equation yields an Avrami exponent for any combination of crystallization parameters and sample size with good accuracy.

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