Simulation moléculaire d'interfaces solide-liquide : calcul de la tension de surface

Abstract : This manuscript presents the methodological development of surface tension calculation of solid-liquidinterfaces via molecular dynamics simulations. After a short presentation of the advances in the field ofsurface tension calculation for fluid-fluid and solid-fluid interfaces, the main methods of surface tensioncalculation from a theoretical point of view are shown and generalized for solid-liquid interfaces, thenimplemented in the case of molecular dynamics simulations. A school system, consisting of a graphenesheet for the solid phase and a methane bath for the liquid phase, is then studied to observe the influenceof simulation artifacts on the surface tension calculation, showing in particular much larger size effectsthan in the case of liquid-liquid interfaces. Another system consisting of a copper slice for the solid phaseand a methane bath for the liquid phase made it possible to study the novel effect of solid-liquid systemscalled anisotropy, showing in particular the importance of the tensor character of the surface tension forthis type of system. The influence of the parameters of the cross potential between copper and methaneatoms is then studied. Finally, two application systems are discussed, on the one hand the graphene-watersystem for studying the effects of electrostatic interaction, and on the other hand a system consisting ofan explosive solid, 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in contact with a polymer bath for theliquid phase, representing a real case of interest.
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Thibaud Dreher. Simulation moléculaire d'interfaces solide-liquide : calcul de la tension de surface. Chimie théorique et/ou physique. Université Clermont Auvergne, 2018. Français. ⟨NNT : 2018CLFAC089⟩. ⟨tel-02284851⟩

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