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Computational Atomistic Fluid-dynamics & Engineering

Computational Atomistic Fluid-dynamics & Engineering

Our approach is a physical one, addressing problems in engineering and biology. In particular, we use molecular dynamics and multiscale simulations which address the various time and length scales typical of wetting, cavitation, and biophysical phenomena.

Activated wetting of nanostructured surfaces: reaction coordinates, finite size effects, and simulation pitfalls

A liquid in contact with a textured surface can be found in two states, Wenzel and Cassie. In the Wenzel state the liquid completely wets the corrugations while in the Cassie state the liquid is suspended over the corrugations with air or vapor trapped below. The superhydrophobic properties of the Cassie state are exploited for self-cleaning, drag reduction, drug delivery, etc., while in the Wenzel state most of these properties are lost; it is therefore of great fundamental and technological interest to investigate the kinetics and mechanism of the Cassie–Wenzel transition.

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