화학공학소재연구정보센터
Langmuir, Vol.32, No.37, 9658-9663, 2016
Molecular Dynamics Study of the Hydrophilic-to-Hydrophobic Switching in the Wettability of a Gold Surface Corrugated with Spherical Cavities
This paper reports a large scale molecular dynamics (MD) simulation study of the wettability of a gold surface engraved with (hemi)spherical cavities. By increasing the depth of cavities, the contact angle (CA) of a water droplet on the surface was varied from a hydrophilic (69 degrees) to a hydrophobic value (>109 degrees). The nonmonotonic behavior of the CA vs the depth of the cavities was consistent with the Cassie-Baxter theory, as found in the experiment by Abdelsalam et al. (Abdelsalam, M. E.; Bartlett, P. N.; Kelf, T.; Baumberg, J. Wetting of Regularly Structured Gold Surfaces. Langmuir 2005, 21, 1753-1757). Depending on the depth of cavities, however, the droplet existed not only in the Cassie-Baxter state, but also in the Wenzel or an intermediate state, where the cavities were penetrated partially by the droplet.