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Dynamics of individual molecules of linear polyethylene liquids under shear: Atomistic simulation and comparison with a free-draining bead-rod chain
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10.1122/1.3314298
/content/sor/journal/jor2/54/2/10.1122/1.3314298
http://aip.metastore.ingenta.com/content/sor/journal/jor2/54/2/10.1122/1.3314298
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Representative configuration classes of chain molecules as defined by the brightness distribution of Venkataramani et al. (2008).

Image of FIG. 2.
FIG. 2.

The mean-square chain end-to-end distance, , for as a function of from the atomistic NEMD (open symbols) and BD (filled symbols) simulations.

Image of FIG. 3.
FIG. 3.

The intermolecular and intramolecular LJ potential energies as functions of .

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

Probability distribution of positive and negative end-to-end vector orientations in the dense liquids (NEMD simulations) at four values of .

Image of FIG. 7.
FIG. 7.

Probability distribution of representative chain configuration classes in the dense liquids (NEMD simulations) at four values of .

Image of FIG. 8.
FIG. 8.

Probability distribution of molecules within the three regions of defined in the text for the dense liquids (NEMD simulations).

Image of FIG. 9.
FIG. 9.

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.

Image of FIG. 10.
FIG. 10.

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.

Image of FIG. 11.
FIG. 11.

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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/content/sor/journal/jor2/54/2/10.1122/1.3314298
2010-02-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamics of individual molecules of linear polyethylene liquids under shear: Atomistic simulation and comparison with a free-draining bead-rod chain
http://aip.metastore.ingenta.com/content/sor/journal/jor2/54/2/10.1122/1.3314298
10.1122/1.3314298
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