Molecular simulations of solid surface-polymer solution interfaces (at segmental and chain scale)

nvestigations of solid surface and polymer solution interfaces constitute the theme of this doctoral research. Two important aspects of the solid-polymer interface problem have been studied. The first part studies the proximal interface. Here ultra-thin films of n-octane confined between geometrically flat surfaces are studied by molecular dynamics simulations. The role of surface energy and normal pressure are investigated. The results of this work show that upon increasing the solid surface-polymer segment energy ;In the second part, interfaces of a solid particle and a dilute neutral polymer solution under theta conditions were simulated using Configurational Bias Monte Carlo methods. These simulations analyzed the conformational features of the chains of intermediate length...