Macromolecular Theory and Simulations
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Materials Science Weekly Newsletter
Recently Published Articles
- 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
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.
- 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
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.
- Inferring Comonomer Content Using Crystaf: Uncertainty Analysis
Arsia Takeh and Sachin Shanbhag
Article first published online: 9 JUL 2014 | DOI: 10.1002/mats.201400034
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?
- 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
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.
- 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
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.