Macromolecular Theory and Simulations

Cover image for Vol. 26 Issue 4

Editor-in-Chief: Kirsten Severing, Editor: Stefan Spiegel

Online ISSN: 1521-3919

Associated Title(s): Macromolecular Chemistry and Physics, Macromolecular Materials and Engineering, Macromolecular Rapid Communications, Macromolecular Reaction Engineering

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Recently Published Articles

  1. Computer Simulations on the Channel Membrane Formation by Nonsolvent Induced Phase Separation

    Chu Wang, Xuebo Quan, Mingrui Liao, Libo Li and Jian Zhou

    Version of Record online: 14 JUL 2017 | DOI: 10.1002/mats.201700027

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    How to control the channel membrane formation in self-assembly and nonsolvent induced phase separation method? Dissipative particle dynamics is used to predict the effects of polymer concentration, block ratio, and solvent exchange rate on the structure of porous membrane. The mechanism of microphase separation process is obtained from this fundamental research by the self-assembling process of polystyrene-block-poly(4-vinyl pyridine) block copolymer.

  2. Particle Penetration into Polydisperse Polymer Brushes: A Theoretical Analysis

    Shuanhu Qi

    Version of Record online: 10 JUL 2017 | DOI: 10.1002/mats.201700029

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    Effect of polydispersity on particle penetration into polydisperse brushes is studied on the basis of theoretical analysis. It shows that the brush surface of the polydisperse brush is softer, and small particles can easily and deeply penetrate into it. Therefore, polydisperse brushes can accommodate more particles, especially for those with high polydispersity.

  3. Steady State and Equilibrium in Reversible Copolymerization at Constant Comonomer Concentrations

    R. Szymanski, S. Sosnowski and M. Cypryk

    Version of Record online: 5 JUL 2017 | DOI: 10.1002/mats.201700039

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    Reversible copolymerization at constant comonomer concentrations can lead either to product of the infinite number average degree of polymerization DPn with low dispersity Ð (at monomer concentrations above equilibrium ones) or with Ð = 1+(π – 2)/2 (at equilibrium concentrations for infinite DPn), or to equilibrium copolymer of DPn < ∞ and Ð ≈ 2, as observed in batch systems.

  4. Modeling of Superacid Catalyzed Step-Growth Polymerization of Isatin and Biphenyl or Terphenyl Monomers

    Juan Enrique Romero-Hernández, Alfredo Cruz-Rosado, Mikhail G. Zolotukhin and Eduardo Vivaldo-Lima

    Version of Record online: 4 JUL 2017 | DOI: 10.1002/mats.201700031

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    By using different kinetic rate constants for the four reactions involved in an otherwise conventional model for A2 + B2 step-growth polymerization, the attainment of ultrahigh molecular weights at stoichiometric imbalance ratios smaller than one, observed in superacid catalyzed polyhydroxyalkylations of isatin and modified isatin with biphenyl and terphenyl, is adequately explained. Good agreement between model predictions and experimental data is obtained.

  5. Formation of Single Gyroid Nanostructure by Order–Order Phase Transition Path in ABC Triblock Terpolymers

    Tongjie Sun, Ping Tang, Feng Qiu, Yuliang Yang and An-Chang Shi

    Version of Record online: 4 JUL 2017 | DOI: 10.1002/mats.201700023

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    The epitaxial relationship and nucleation kinetics regarding the single gyroid nanostructure in ABC triblock terpolymers are investigated using self-consistent field theory combined with the string method. The results demonstrate the significant potential of the order–order phase transition to fabricate functional materials with multiply continuous network nanostructure by regulating the kinetic pathways.