Figure 3
Snapshots of half of the symmetric alkane
water
alkane (a) and alcohol
water
alcohol (b) systems taken after 1 ns of molecular dynamics simulation conducted at constant temperature and pressure. The alkane and alcohol layers are shown without aliphatic hydrogen atoms and are colored cyan. The hydroxyl group of the alcohol layer is displayed in licorice with O and H atoms colored red and white, respectively. Water is shown in the same representation. Panels (i) show the unsmeared electron density profile (
) normalized by the electron density of bulk water at 300 K, 1 atm (
) and decomposed into contributions from alkane or alcohol (
), water (
) and, for the alcohol layer, from the hydroxyl group (
), see panels (ii) for legends. Panels (ii) show the same quantities smeared by 3 Å. Panels (iii) depict the water ordering through the order parameters
where
is the angle between the water dipole (unit) vector and the surface normal along
,
, which is displayed above the alkane
alcohol layers.
is the angle between the vector
and
. All data were averaged over the last 750 ps of the trajectories.
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