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Etude par simulation moléculaire de la solubilité et de la diffusion de gaz dans des matrices polymères

Abstract : The study of gas permeation in polymers is at the centre of numerous industrial problems. The aim of this work is to develop a predictive model of gases permeation in polyethylene using molecular simulation.

The molecular simulation of long chain molecules such as polymers is very difficult as these molecules have a lot of degrees of freedom to sample. Several Monte Carlo moves, designed specifically for polymers, had to be added to our simulation code. The osmotic ensemble has also been implemented in the code to better reproduce the usual conditions used in permeability experiments.

Solubility, by Monte Carlo simulations, and diffusion, by molecular dynamics simulations, have been computed for methane, carbon dioxide and hydrogen sulphide in polyethylene melts in order to validate methodologies and potentials. The results are in good agreement with available experimental data.

At lower temperatures, polyethylene is semi-crystalline but only the amorphous phase can be simulated. The influence of the impermeable crystalline phase on the amorphous phase has been modelled in the osmotic ensemble with an isotropic stress which differs from the gas pressure. A value of this stress has been determined by adjustment on experimental data for carbon dioxide in polyethylene.
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Submitted on : Monday, December 3, 2007 - 4:31:05 PM
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François Faure. Etude par simulation moléculaire de la solubilité et de la diffusion de gaz dans des matrices polymères. Autre. Université Paris Sud - Paris XI, 2007. Français. ⟨tel-00193492⟩

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