Macromolecular Theory and Simulations

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    1. 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

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      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.

    2. Modeling the Polymeric Microstructure of LDPE in Tubular and Autoclave Reactors with a Coupled Deterministic and Stochastic Simulation Approach

      Eric Neuhaus, Thomas Herrmann, Iakovos Vittorias, Dieter Lilge, Gerd Mannebach, Andrei Gonioukh and Markus Busch

      Article first published online: 11 JUL 2014 | DOI: 10.1002/mats.201400014

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      A novel hybrid simulation approach is developed, which combines the advantages of deterministic and stochastic modeling of complex polymerization networks. The algorithm is applied to high-pressure ethylene polymerization in industrial tubular and continuous autoclave reactors with peroxide initiation. But in general, the presented approach can be used for all types of polymerization reactions in ideal and non-ideal reactors of any kind.

    3. Inferring Comonomer Content Using Crystaf: Uncertainty Analysis

      Arsia Takeh and Sachin Shanbhag

      Article first published online: 9 JUL 2014 | DOI: 10.1002/mats.201400034

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      Uncertainty in the estimation of comonomer content (CCD) is characterized in random copolymers using Crystaf. We ask questions such as: (i) how often is the estimated CCD within a specified range of the true value? (ii) what is the variability in the inferred CCD? (iii) how does model parameterization affect the predictions?

    4. 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

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      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.

    5. Models for Self-Avoiding Polymer Chains on the Tetrahedral Lattice

      Johannes Dietschreit, Dennis J. Diestler and Ernst-Walter Knapp

      Article first published online: 2 JUN 2014 | DOI: 10.1002/mats.201400023

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      Atomistic self-avoiding tetrahedral-lattice based polymer models are introduced, featuring bond and torsion angles suitable for chemical polymer backbone architecture. The self-avoidance is generalized to mimic realistic non-bonded atom distances. Efficient Monte Carlo algorithms are developed to generate polymers of several hundred atoms.

    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

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      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.

    7. Blends of Two Diblock Copolymers with Opposite Phase Behaviors

      Junhan Cho

      Article first published online: 11 MAY 2014 | DOI: 10.1002/mats.201400016

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      Theoretical analysis is performed on the stability and equilibrium morphologies of blends of A-b-B copolymer exhibiting self-assembly upon heating and A-b-C copolymer exhibiting reverse assembly upon cooling. The A-b-B/A-b-C blends reveal all possible self-assembly behavior spanning from self-assembly upon heating to a closed loop, and then to self-assembly upon cooling. The loop-forming blend shows tremendously enhanced pressure sensitivity.

    8. Modeling of Network Formation in the Atom Transfer Radical Co-Polymerization (ATRP) of Vinyl/Divinyl Monomers Using a Multifunctional Polymer Molecule Approach

      Julio César Hernández-Ortiz, Eduardo Vivaldo-Lima, Marc A. Dubé and Alexander Penlidis

      Article first published online: 17 APR 2014 | DOI: 10.1002/mats.201400015

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      Polymer network formation by ATRP of vinyl/divinyl monomers is adequately described using a multifunctional polymer molecule approach. The model is validated with experimental data for ATRP of MA/EGDA at 60 °C. The evolution of living and dormant radical distribution indices (LRDI and DRDI) shows the importance of using a multifunctional modeling approach.

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