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Simulation mésoscopique de polyélectrolytes aux interfaces

Abstract : A polyelectrolyte brush is formed by charged polymer chains grafted onto a surface. The aim of this work is to study by mesoscopic simulations (dissipative particle dynamics, DPD), the parameters that impact on the rheological properties of the system. The electrostatic interactions have been incorporated in the original version of the DPD method by using the Ewald summation and PPPM methods. The dependences of the brush height on the charge fraction, grafting density and the salt concentration, calculated by DPD, follow the nonlinear osmotic brush regime. The interaction between two polyelectrolyte brushes has been modeled in the Grand Canonical ensemble. The DPD simulations have shown that the interpenetration coefficient between the opposing brushes decreases with the increasing charge fraction. The study of the polyelectrolyte brushes under shear has established that the frictional forces are smaller than those calculated in the neutral brushes from a given separation distance between the two surfaces.
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  • HAL Id : tel-00724510, version 1

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Cyrille Ibergay. Simulation mésoscopique de polyélectrolytes aux interfaces. Chimie analytique. Université Blaise Pascal - Clermont-Ferrand II, 2009. Français. ⟨NNT : 2009CLF21999⟩. ⟨tel-00724510⟩

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