Fig. 1.
The SAM water system. (Upper) A snapshot of the −CH3 SAM system. The sulfur atoms (yellow) and surfactant head groups (cyan and white) are shown in spacefill representation. The alkane tail (cyan) and water (red and white) are shown with sticks. (Lower) Average density of SAM and water phases normal to the surface divided by their respective bulk densities (ρbs = 935 kg/m3 and ρbw = 985 kg/m3). The SAM bulk density was calculated by averaging over the region excluding the sulfur and head group atoms.