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(funded by Greek Secretariat of Research and Technology through PENED program, 2000 - 2001)
Dr. Ioannis G. Economou, Dr. Loukas Peristeras, Dr. Anastasia Rissanou
The use of polymer blends for many technological applications has increased considerably as a result of the superior mechanical, electrical, thermophysical, optical and other properties of these blends and their favorable cost in comparison to their corresponding polymer components. In all applications, a better understanding and an ability to predict blend properties from chemical constitution and composition are needed. One crucial issue is the miscibility of the polymers in a blend.
In this project, atomistic Monte Carlo simulation is used in order to probe the effect of molecular size and architecture and of external conditions (temperature and pressure) on the phase behavior of hydrocarbon polymer blends, namely linear and branched polyethylene. Simulation techniques and moves developed over the last few years specifically for macromolecular systems are employed. Realistic interaction potentials are invoked, allowing for direct comparisons against experiment. It is expected that the proposed work will contribute to the fundamental understanding and molecular engineering design of polymer blends.
Furthermore, equations of state for polymer systems are used to predict the phase behavior of polyolefins as a function of polymer molecular weight, macromolecular architecture and external conditions (temperature and pressure). Mixtures of linear polyethylene and branched polyolefins (polyethylene-propylene, i-polypropylene and others) are examined using the Sanchez-Lacombe. A new robust flash algorithm was developed specifically for high molecular weight polymers where the conventional algorithms for low molecular weight compounds (for example hydrocarbons) fail. In addition, predictive models are developed for the glass transition temperature of miscible blends from the corresponding values of the constituent polymers. |
Selected publications
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- I.G. Economou,
"Lattice-Fluid Theory Prediction of High-Density Polyethylene – Branched
Polyolefin Blend Miscibility", Macromolecules,
33(13), 4954-4960 (2000).
- A.N. Rissanou, L.D.
Peristeras and I.G. Economou, “Calculation of the Effect of Macromolecular
Architecture on Structure and Thermodynamic Properties of Linear – Tri-arm Polyethylene
Blends from Monte Carlo Simulation”, Polymer, 48(13), 3883 – 3892 (2007).
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