Theoretical studies of the interface between water and Langmuir films of aliphatic alcohols

David R. Nutt and Anthony J. Stone

J. Chem. Phys. 119, 5670–5679 (2003).

© (2003) D. R. Nutt and A. J. Stone and the Journal of Chemical Physics

Figures

Click on an image to see an enlarged version. Please see the published paper for detailed captions and discussion.

The figures were drawn using Molscript and Xfig and prepared for the web using Gimp.

Figure 1: The two possible packing arrangements of aliphatic alcohols in a Langmuir film.
thumbnail image of Figure 1

Figure 2: Exploded view of the head group orientation resulting from the two possible packing arrangements.
thumbnail image of Figure 2

Figure 3: Labelling of atoms and orientation of axes of the ethanol molecule.
thumbnail image of Figure 3

Figure 4: Optimised geometries for the ethanol--water complex from MP2 calculations and using the model potential.
(a) thumbnail image of
Figure 4a (b) thumbnail image
of Figure 4b
(c) thumbnail image of
Figure 4c (d) thumbnail image
of Figure 4d

Figure 5: Structure of monolayers A and B. The direction of the tilt of the molecular axis is indicated by a "T" and the direction of the O--H bond by an "H".
(a) thumbnail image
of Figure 5a (b) thumbnail image
of Figure 5b

Figure 6: Minimum energy geometries for a single water molecule adsorbed on monolayer A.
(a) thumbnail image of
Figure 6a (b) thumbnail image of
Figure 6b

Figure 7: Clusters of 3 and 4 water molecules on monolayer A.
(a) thumbnail image of
Figure 7a (b) thumbnail image of
Figure 7b

Figure 8: Minimum energy geometry for a water monolayer on monolayer A.
thumbnail image of Figure 8

Figure 9: Three possible ice structures which could be built on the alcohol monolayer.
(a) thumbnail
image of Figure 9a (b) thumbnail
image of Figure 9b (c) thumbnail
image of Figure 9c

Figure 10: Relaxation of the odd ferroelectric heptalayer structure.
(a) thumbnail
image of Figure 10a (b) thumbnail
image of Figure 10b (c) thumbnail
image of Figure 10c (d) thumbnail
image of Figure 10d (e) thumbnail
image of Figure 10e

Figure 11: Relaxation of the even ferroelectric hexalayer structure.
(a) thumbnail
image of Figure 11a (b) thumbnail
image of Figure 11b (c) thumbnail
image of Figure 11c (d) thumbnail
image of Figure 11d

Figure 12: Relaxation of the tetralayer sandwich structure.
(a) thumbnail
image of Figure 12a (b) thumbnail image of Figure 12b (c) thumbnail image of Figure 12c

Figure 13: A minimum energy structure obtained by allowing both bilayers to relax simultaneously.
thumbnail image of Figure 13

Figure 14: Relaxation of the antiferroelectric heptalayer structure adsorbed on monolayer A.
(a) thumbnail
image of Figure 14a (b) thumbnail
image of Figure 14b (c) thumbnail
image of Figure 14c (d) thumbnail
image of Figure 14d (e) thumbnail
image of Figure 14e

Figure 15: Relaxation of the antiferroelectric heptalayer structure adsorbed on monolayer B.
(a) thumbnail
image of Figure 15a (b) thumbnail
image of Figure 15b (c) thumbnail
image of Figure 15c (d) thumbnail
image of Figure 15d (e) thumbnail
image of Figure 15e

Valid XHTML 1.0!