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.
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.
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 .
Correlation function for dimethylnaphthalene molecules in unmodified and polymer-modified asphalt2 systems. Lines and symbols match those defined earlier. Thin lines indicate mKWW fits.
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.
End-to-end correlation function for in unmodified and polymer-modified AAA-1 systems.
End-to-end correlation function for in unmodified and polymer-modified asphalt2 systems. Filled symbols indicate results for chains that do not crystallize.
mKWW parameter for (▽) dimethylnaphthalene and for asphaltene2 molecules in the (◻) asphalt2 and (○) AAA-1 systems. Filled symbols and solid lines indicate polymer-modified systems.
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).
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.
Average polymer end-to-end distances in AAA-1 and asphalt2 systems
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