396064 Contact Angles and Hysteresis on Nanoscale Textured Surfaces Via Atomistic Molecular Dynamics Simulations

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Mitchell Slovin and Michael Shirts, Chemical Engineering, University of Virginia, Charlottesville, VA

We quantify the effects of patterned, physical surface texture on nanoscale contact angles at differing levels of attraction between fluid and surface atoms. We also examine the effects of surface texture on contact angle hysteresis for fluids with differing terminal center-of-mass velocities. In order to accurately measure these quantities, a two-surface, circular fit approach to calculating static and dynamic contact angles on arbitrarily textured nanoscale surfaces via atomistic molecular dynamics simulations is developed in detail. We pay particular attention to the molecular dynamics simulation details, system characteristics, analysis techniques, regression type, and analysis parameters required to minimize bias and maximize statistical efficiency. Under these conditions, dynamic contact angle hysteresis, unlike the static contact angle, is not affected by the introduction of surface texture. Additionally, we observe a linear relationship between advancing and receding dynamic contact angles and contact angle hysteresis on both smooth and textured surfaces.

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