1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Rotational relaxation times of individual compounds within simulations of molecular asphalt models
Rent:
Rent this article for
USD
10.1063/1.3416913
/content/aip/journal/jcp/132/18/10.1063/1.3416913
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/18/10.1063/1.3416913

Figures

Image of FIG. 1.
FIG. 1.

Structures of (a) asphaltene2, (b) dimethylnaphthalene, (c) benzoquinoline, (d) ethylbenzothiophene, and (e) ethyltetralin, in configurations taken from within bulk simulations at 400 K. Intermediate and light shadings indicate carbon and hydrogen atoms. Dark shadings in (a) and (d) indicate sulfur and in (c) indicate nitrogen.

Image of FIG. 2.
FIG. 2.

Correlation functions for asphaltene2 molecules in unmodified and polymer-modified AAA-1 systems. Symbols indicate unmodified systems at (○) 443.15 K, (◻) 400 K, 333.15 K, and (△) 298.15 K, while lines indicate modified systems at (—) 443.15 K, (− −) 400 K, 333.15 K, and 298.15 K.

Image of FIG. 3.
FIG. 3.

Correlation functions for asphaltene2 molecules in unmodified and polymer-modified asphalt2 systems. Results at 358.15 K are indicated as (◇) unmodified and modified; results from run B are at 443.15 and (×) 400 K. Other symbols and lines match Fig. 2 .

Image of FIG. 4.
FIG. 4.

Correlation function for dimethylnaphthalene molecules in unmodified and polymer-modified asphalt2 systems. Lines and symbols match those defined earlier. Thin lines indicate mKWW fits.

Image of FIG. 5.
FIG. 5.

Comparison of correlation functions based on eigenvector and end-to-end unit vector for molecules in the AAA-1 system at (○) 443.15 K, (◻) 400 K, (◇) 358.15 K; 333.15 K, and (△) 298.15 K. Open symbols indicate end-to-end vector results while filled symbols eigenvector results.

Image of FIG. 6.
FIG. 6.

End-to-end correlation function for in unmodified and polymer-modified AAA-1 systems.

Image of FIG. 7.
FIG. 7.

End-to-end correlation function for in unmodified and polymer-modified asphalt2 systems. Filled symbols indicate results for chains that do not crystallize.

Image of FIG. 8.
FIG. 8.

mKWW parameter for (▽) dimethylnaphthalene and for asphaltene2 molecules in the (◻) asphalt2 and (○) AAA-1 systems. Filled symbols and solid lines indicate polymer-modified systems.

Image of FIG. 9.
FIG. 9.

Relaxation times for polymer (dashed lines, triangles) and asphaltene2 (solid lines, circles and squares) in model AAA-1 and asphalt2 unmodified (open symbols) and polymer-modified systems (filled symbols).

Image of FIG. 10.
FIG. 10.

Product of single-molecule rotational relaxation time and self-diffusion coefficient in (open symbols and dashed lines) unmodified and (filled, solid) polymer-modified model asphalt systems for (triangles) polymer, (○, ◻) asphaltene, (◇) saturate, and (no symbol) model resin molecules (DMN) dimethylnaphthalene, (BQ) benzoquinoline, (EBT) ethylbenzothiophene. Downward triangles, squares, and diamonds with an overlapping × symbol indicate asphalt2 systems.

Image of FIG. 11.
FIG. 11.

Viscosity estimated from DSE Eq. (1) and Rouse/SE Eq. (2) . Dashed and solid lines indicate results in unmodified and polymer-modified systems.

Tables

Generic image for table
Table I.

Average polymer end-to-end distances in AAA-1 and asphalt2 systems

Loading

Article metrics loading...

/content/aip/journal/jcp/132/18/10.1063/1.3416913
2010-05-10
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Rotational relaxation times of individual compounds within simulations of molecular asphalt models
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/18/10.1063/1.3416913
10.1063/1.3416913
SEARCH_EXPAND_ITEM