Macromolecular Theory and Simulations

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Recently Published Articles

  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.

  2. 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.

  3. 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.

  4. 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

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    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. 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.