Representative configuration classes of chain molecules as defined by the brightness distribution of Venkataramani et al. (2008).
The mean-square chain end-to-end distance, , for as a function of from the atomistic NEMD (open symbols) and BD (filled symbols) simulations.
The intermolecular and intramolecular LJ potential energies as functions of .
Probability distributions of for the five values of designated by the vertical lines in Fig. 2 as calculated in the (a) NEMD and (b) BD simulations.
The magnitude of end-to-end vector, , and the orientation angle with respect to the flow direction, , as functions of time for a random chain of the (a) NEMD and (b) BD simulations.
Probability distribution of positive and negative end-to-end vector orientations in the dense liquids (NEMD simulations) at four values of .
Probability distribution of representative chain configuration classes in the dense liquids (NEMD simulations) at four values of .
Probability distribution of molecules within the three regions of defined in the text for the dense liquids (NEMD simulations).
Time cross-correlation functions versus observation time for three values of and the power spectral density versus frequency for two values of that exhibit minima in the cross-correlation function curves in the dense liquid simulations.
Characteristic time scales versus . Horizontal line represents the Rouse time. Vertical dashed line represents the value of at which the stress-optical rule begins to breakdown in simulations of . Diamonds represent the time scale of relaxation of the extended molecules and all other symbols represent the time scales associated with the various auto and cross correlations of the end-to-end vector. Solid symbols represent dilute solution data and unfilled symbols denote dense liquid data.
Log-log plots of the characteristic time scales, relative to the Rouse time, versus for the NEMD simulations. Note that plots of the characteristic frequencies would possess slopes of opposite sign but of the same absolute values as those presented in the figures.
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