Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 8

Early View (Online Version of Record published before inclusion in an issue)


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  1. Communications

    1. Can the Branching Exponent Reliably Relate the Branching Indexes?

      Miloš Netopilík

      Article first published online: 24 SEP 2014 | DOI: 10.1002/mats.201400047

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      Numerically calculated values of hydrodynamic branching index in dependence of the radius-of-gyration branching index, g, obey the h3 rule (data of Kurata and Fukatsu (1-4) and ours (straight line)) whereas the points of Zimm and Kilb deviate heavily (5). The value of the branching exponent equal to one appears therefore a plausible approximation.

  2. Communication

    1. On Narrowing Chain-length Distributions in Ideally Dispersed Polymerization Systems

      Ryszard Szymanski and Stanislaw Sosnowski

      Article first published online: 21 AUG 2014 | DOI: 10.1002/mats.201400055

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      Confining of the polymerization system into small droplets results in narrowing of the chain-length distribution. When the number of growing chains in living polymerization equals to 2 then its variance is twice lower than of the Poisson distribution. When in irreversible step polymerization the number of remaining chains reaches 2 then polymer has a uniform (rectangle) distribution with dispersity equal to 1.33.

  3. Full Papers

    1. Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

      Venkat Reddy Regatte, Hanyu Gao, Ivan A. Konstantinov, Steven G. Arturo and Linda J. Broadbelt

      Article first published online: 18 AUG 2014 | DOI: 10.1002/mats.201400037

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      Kinetic Monte Carlo simulations allow sequence characteristics to be tallied and used in the design of copolymers with specific sequence measures as dictated by the feasible operating diagram shown here.

  4. Communication

    1. An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics

      Nan K. Li, William H. Fuss and Yaroslava G. Yingling

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400043

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      The newly developed ISIS DPD model with implicit representation of the effect of salt concentration is applied to explore the structural conformations of a long polyelectrolyte and micellization of polyelectrolyte block copolymers in aqueous solution.

    2. Phase Behavior of a Single Structured Ionomer Chain in Solution

      Dipak Aryal, Thusitha Etampawala, Dvora Perahia and Gary S. Grest

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400046

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      The conformation of a structured pentablock ionic polymer in a mixture of cyclohexane and heptane and in water is demonstrated. In the mixed solvent, the flexible and end blocks are swollen while the sulfonated polystyrene center block is collapsed. In water, all the blocks of the pentablock are collapsed into a nearly spherical shape.

  5. Full Papers

    1. Substrate Effect on the Phase Behavior of Polymer Brushes with Lattice Density Functional Theory

      Cheng Lian, Xueqian Chen, Shuangliang Zhao, Wenjie Lv, Xia Han, Hualin Wang and Honglai Liu

      Article first published online: 4 AUG 2014 | DOI: 10.1002/mats.201400033

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      The substrate effect on the phase behavior of polymer brush is studied by LDFT. An attractive substrate increases the swelling ratio of thermally sensitive brushes, while a repulsive substrate decreases the swelling ratio. Additionally, the increasing grafting density decreases the substrate effect on polymer brushes.

    2. Modeling the Mechanochemical Degradation of Star Polymers

      Gregory I. Peterson and Andrew J. Boydston

      Article first published online: 2 AUG 2014 | DOI: 10.1002/mats.201400045

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      A predictive model for the evolution of molecular weight distributions of star polymers during mechanochemical degradation has been developed. The predicted distributions are in good agreement with experimental results for three-arm star polymers.


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