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Étude à l'échelle moléculaire des propriétés mécaniques des polymères semi-cristallins

Abstract : As part of a project aiming to predict mechanical properties of semicrystalline polymers using multi-scale models, we did a numerical study at the molecular level during this thesis. Semicrystalline polymers are special in that they contain two phases: one crystalline and one amorphous. This makes their molecular modelling an actual scientific challenge. The interface between the phases is still not directly observable through experiment and in order to build a model of this interface, many assumptions and hypotheses are to be done. Furthermore, the length of the molecules, relaxation times associated with their dynamics and the difference of internal structure between the phases are parameters that have to be taken into consideration because of the typical scales of time and space in molecular simulation. This work is built along two axes: the construction of a molecular model for semicrystalline polymer and a review of the methods that are proposed to compute mechanical properties at the molecular scale. The originality of this work is, on the one hand, the comparative benchmark of the different computation methods, and, on the other hand, the making of a molecular model which takes explicitly in account the interface between amorphous and crystalline phases.
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Submitted on : Friday, January 12, 2018 - 12:55:07 PM
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Germain Clavier. Étude à l'échelle moléculaire des propriétés mécaniques des polymères semi-cristallins. Chimie théorique et/ou physique. Université Paris Saclay (COmUE), 2017. Français. ⟨NNT : 2017SACLS373⟩. ⟨tel-01682585⟩

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