Molecular model of ortho-terphenyl showing 18 carbon sites.
(a) Schematic representation of freestanding film. Actual simulation is of picture. (b) Variation of density profile of freestanding film along direction.
Comparison of experimental and simulated specific volume at different temperatures.
Mean square displacement vs time on logarithmic scale.
Comparison of experimental and simulated diffusivity against temperatures.
Dihedral angle distribution. (a) (single peak) and (double peak) at 230 and . (b) angle distribution at different temperatures: 230 and .
Torsional potential energy calculated by Boltzmann inverting torsional probability distribution.
Vector and planes consisting of the whole molecule and the rings. (a) Whole vector, (b) whole plane, (c) central ring, and (d) outer ring (see also Table III).
Arrhenius plot of reorientation correlation time. Reorientation correlation function is fitted by stretched exponential. Logarithm of mean relaxation time for each case against inverse temperature has been plotted.
Logarithm of orientation relaxation time (dashed line) and stretched exponential exponent (straight line) against .
Radial distribution function at 230 and . Inset shows the zoomed figure.
Static structure factor at different temperatures.
Schematic diagram showing arbitrary groups from the center of the film to study in-plane motion of the molecules.
Mean square displacement (along the plane perpendicular to the axis) at different layers from the center of the film at (a) (compared with the bulk) and (b) .
Rotational correlation function of (a) group I, (b) group IV, (c) whole plane reorientation for different groups at , and (d) whole vector for different groups at 230 and (dotted lines represent data).
Description of the simulated systems.
Definition of torsion angles.
Definition of planes and vector for orientation correlation time.
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