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