Paper Citing NAMD - Abstract
Ambrosia, Matthew Stanley; Ha, Man Yeong; Balachandar, S.
Dynamic hydrophobicity on flat and pillared graphite surfaces with different pillar surface fractions
JOURNAL OF MECHANICAL SCIENCE AND TECHNOLOGY, 28:669-677, FEB 2014
The motion of a droplet on a surface is of importance to many fields. While many things are known at the macro-scale still a complete understanding of fluid flow at the nano-scale is far from being known. This study focuses on the dynamic hydrophobicity of a pillar surface with different pillar surface fractions at the nano-scale using molecular dynamics simulations. Five pillar heights and four pillar surface fractions were modeled using a graphite surface which has anisotropic characteristics due to its spaced layers. A nano-sized water droplet with 5124 molecules was run to equilibrium on each surface. Then a body force was applied and the dynamic contact angles were calculated for 5 ns. These contact angles were used to calculate the surface's effective hydrophobicity. The droplets were categorized into one of three groups as different phenomena were identified depending on the pillar surface fraction, applied force, and pillar height. It was found that at the nano-scale smooth, flat surfaces are dynamically more hydrophobic than any of the cases with pillars. Larger pillar surface fractions tended to be more hydrophobic and the pillar surface fraction of 36% was least affected by pillar height and applied body force.
