Macromolecular Theory and Simulations

Cover image for Vol. 23 Issue 7

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


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  1. 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

      Thumbnail image of graphical abstract

      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.

  2. 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

      Thumbnail image of graphical abstract

      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.

  3. 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

      Thumbnail image of graphical abstract

      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.

  4. Full Papers

    1. Generation-Dependent Gel–Fluid Phase Transition of Membrane Caused by a PAMAM Dendrimer

      Li-Qiang Xie, Jia-Wei Feng, Wen-de Tian and Yu-Qiang Ma

      Article first published online: 14 AUG 2014 | DOI: 10.1002/mats.201400029

      Thumbnail image of graphical abstract

      High-generation PAMAM dendrimers can fluidize gelled lipids in their vicinity. This facilitates the bending of the gelled bilayers and the formation of DMPG-rich microdomains. However, the projected area of the membrane is not changed during the fluidization process. Molecular dynamics simulations suggest that high-generation dendrimers thin the gelled membrane locally, supporting experimental observations on the interactions between cationic nanoparticles and gel-phase membranes.

  5. Communication

    1. 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

      Thumbnail image of graphical abstract

      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.

  6. Full Papers

    1. Modeling Thermal Properties for Copolymers Covering a Comonomer Composition Range up to 20%

      Inmaculada Suárez, Jorge Ortega and Baudilio Coto

      Article first published online: 8 AUG 2014 | DOI: 10.1002/mats.201400044

      Thumbnail image of graphical abstract

      A rigorous thermodynamic model enables the DSC curve description of ethylene/propylene copolymers in a wide temperature range. Accurate calculation of the first melting temperature is achieved for copolymers in a wide composition range. Model parameters are well correlated with the copolymer composition. Prediction of melting temperatures is possible exclusively from copolymer composition.

    2. 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

      Thumbnail image of graphical abstract

      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.

    3. 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

      Thumbnail image of graphical abstract

      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.

    4. Mathematical Modeling of Molecular Weight Distributions in Vinyl Chloride Suspension Polymerizations Performed with a Bifunctional Initiator through Probability Generating Functions

      Carlos A. Castor Jr., Claudia Sarmoria, Mariano Asteasuain, Adriana Brandolin and José C. Pinto

      Article first published online: 17 JUL 2014 | DOI: 10.1002/mats.201400038

      Thumbnail image of graphical abstract

      The molecular weight distributions of different macromolecular species are illustrated formed during vinyl chloride polymerizations performed with a bifunctional initiator, as calculated with the proposed pgf (probability generating function) model.

    5. Dissipative Particle Dynamics Simulation on Self-Assembly Behavior of Rod–Coil–Rod Triblock Copolymer in Solutions

      Yang Zhou, Shan Song, Xin-Ping Long, Chao-Yang Zhang and Yang-Mei Chen

      Article first published online: 25 JUN 2014 | DOI: 10.1002/mats.201400025

      Thumbnail image of graphical abstract

      The interesting morphologies from the self-assembly of rod–coil–rod triblock copolymers in solvents are investigated and the rules of phase transition driven by the concentration are obtained. The findings have the possible relevance for the design and fabrication of optoelectronic materials.

    6. Free-Radical Polymerization with Long-Chain Branching and Scission: Markovian Solution of the Weight-Average Molecular Weight

      Hidetaka Tobita

      Article first published online: 28 MAY 2014 | DOI: 10.1002/mats.201400024

      Thumbnail image of graphical abstract

      Analytic solution for the weight-average chain length in a matrix formula, inline image, is derived for free-radical polymerization with simultaneous long-chain branching and scission. Illustrative calculations are conducted for a batch polymerization, which agree with the Monte Carlo simulation results. With a particular set of parameters that involves combination termination, both gelation and degelation were observed during the course of polymerization.


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