Macromolecular Theory and Simulations
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Recently Published Articles
- Closed-Form Expressions for the Form Factor of a Polymer under Strong Confinement
Article first published online: 22 NOV 2013 | DOI: 10.1002/mats.201300135
Analytical expressions for the scattering of a polymer chain in strong confinement of different dimensionalities (red: channel, green: film, blue: unconfined) are calculated. It turns out that all cases can be expressed in terms of one hypergeometric function 2F2 but lead to distinctive asymptotic behaviour.
- Temperature Dependence of Polypropylene Configurations
Zhiping Zhou, Wenming Yang, Deyue Yan and Hong Liu
Article first published online: 14 NOV 2013 | DOI: 10.1002/mats.201300126
Thetemperature dependence of the chain configurations of amorphous polypropylenes has been investigated by means of molecular dynamics simulations. The occurrence frequency of the isomeric state can be used to locate the glass temperature. The average occurrence frequency of the trans or gauche states is almost unchanged below the glass temperature and the trans fraction decreases with increasing temperature above the glass temperature.
- Dissipative Particle Dynamics Study of the Structural Inversion Process of pH-Responsive Polymeric Micelles
María del Rosario Rodríguez-Hidalgo, César Soto-Figueroa and Luis Vicente
Article first published online: 14 NOV 2013 | DOI: 10.1002/mats.201300131
The evolution of thermodynamic stability and structural conformation of polymeric micelles as a function of solution pH is investigated.
- Topology Evolution in Polymer Modification
Ivan Kryven and Piet D. Iedema
Article first published online: 28 OCT 2013 | DOI: 10.1002/mats.201300121
A novel numerical method is applied to a full three-dimensional population balance model describing branching topology evolution driven by chain-end-to-backbone coupling. This process is typical for polymer modification reactions, e.g., in polyethylene. The results exhibit excellent agreement with data from Monte Carlo simulations.
- Mathematical Modeling of Polymer Particles with a Pomegranate-Like Internal Structure Via Micro-Dispersive Polymerization in a Geometrically Confined Reaction Space
Carla V. Luciani and Kyu Yong Choi
Article first published online: 25 OCT 2013 | DOI: 10.1002/mats.201300128
A mathematical model is presented to describe the production of pomegranate-like micro-polymer particles. It considers thermodynamic, kinetic, and morphological aspects of the polymerization under the basic assumption that two distinct polymerization regions coexist within a suspended monomer droplet. The model can predict not only global variables, such as monomer conversion and molecular weight distribution but also the evolution of particle morphology.