Results and Discussion
The MMC simulations showed that both TC and BL monolayers did not show
the presence of any gauche bonds at the temperature selected for the
simulation. This indicates that the molecules in the crystal monolayer
remained linear. A monolayer formed from identical molecules, is assumed
to possess two surfaces which are parallel on a spatial scale much
larger than the atoms which make up the molecules. The thickness of a
monolayer will be the length of its constituent molecules projected onto
an axis perpendicular to the monolayer surface. It was found that the
average effective thickness of the monolayer in a TC crystal was larger
(Table 1) than that observed experimentally as shown in Fig 2.
PLACE FIGURE 2 HERE
Table 1 shows the simulated effective average length of the molecules L
(Å). This number is shown beside the experimental values obtained for
the monolayer thickness, as computed from the q-value of the Bragg peak
using \(L=\frac{2\pi}{q}\) (Peyronel et al, previous paper). The
presence of gauche excitations was not observed in the simulated
molecules, thus it was concluded that the discrepancy with the
experimental data was caused by the tilting of the chains with respect
to the monolayer. The tilt was computed using column 1 and 2 and is
shown in column 3 of Table1.
Table 1 Simulated and experimental values for the monolayer
thickness for the TC and the BL molecules