Molecular Dynamics of Fluid-Solid Systems

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A numerical simulation technique based on molecular dynamics is to be applied to a variety of phenomena involving fluid- solid and fluid-fluid interfaces at very small scale resolution. Earlier research by the investigators will be extended and generalized. The study will apply the model to the dynamic contact line between two immiscible fluids and a solid boundary, including roughness effects and precursor films. Coalescence and splashes will be modeled, as will the matching of calculations on these very small scales and the remainder of the fluid on a much larger, bulk scale. Structured molecules will be added to the model to account for complex rheological effects. The study will clarify wetting, film rupture, phase separation and phase change phenomena, all of which are of importance in a variety of processes in Chemical and Mechanical Engineering.