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

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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.
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Figure 2: Exploded view of the head group orientation resulting from the two possible packing arrangements.
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Figure 3: Labelling of atoms and orientation of axes of the ethanol molecule.
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Figure 4: Optimised geometries for the ethanol--water complex from MP2 calculations and using the model potential.
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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".
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Figure 6: Minimum energy geometries for a single water molecule adsorbed on monolayer A.
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Figure 7: Clusters of 3 and 4 water molecules on monolayer A.
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Figure 8: Minimum energy geometry for a water monolayer on monolayer A.
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Figure 9: Three possible ice structures which could be built on the alcohol monolayer.
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Figure 10: Relaxation of the odd ferroelectric heptalayer structure.
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Figure 11: Relaxation of the even ferroelectric hexalayer structure.
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Figure 12: Relaxation of the tetralayer sandwich structure.
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Figure 13: A minimum energy structure obtained by allowing both bilayers to relax simultaneously.
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Figure 14: Relaxation of the antiferroelectric heptalayer structure adsorbed on monolayer A.
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Figure 15: Relaxation of the antiferroelectric heptalayer structure adsorbed on monolayer B.
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