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A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition
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10.1063/1.4776759
/content/aip/journal/jcp/138/4/10.1063/1.4776759
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/4/10.1063/1.4776759
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Diagram of interacting colloids.

Image of FIG. 2.
FIG. 2.

Diagram of three interacting colloids where colloid 1 and colloid 3 are both in contact with colloid 2.

Image of FIG. 3.
FIG. 3.

Comparison of theoretical (curves) and simulation (symbols) predictions of density profiles scaled by bulk density ρ b at a pore density of and critical angle of α c = 35°. The variation of the bulk density from the average density is small in this case. The dashed line is the prediction of TPT1 and ɛ* = ɛ A /k B T.

Image of FIG. 4.
FIG. 4.

Bulk bonding fractions, (k = 0, 1, 2) for α c = 35° and .

Image of FIG. 5.
FIG. 5.

Position dependant bonding fractions, X k (z) for α c = 35° and an average pore density . Symbols give simulation results, solid curves give new DFT results and dashed lines give TPT1 DFT results. ɛ* = 4 (green), ɛ* = 6 (red), ɛ* = 8 (black), ɛ* = 10 (blue).

Image of FIG. 6.
FIG. 6.

Same as Fig. 3 except with and .

Image of FIG. 7.
FIG. 7.

Same as Fig. 5 except with .

Image of FIG. 8.
FIG. 8.

Same as Fig. 3 except with and .

Image of FIG. 9.
FIG. 9.

Effect of critical angle α c on density profile at and ɛ* = 6. Symbols give simulation results and curves give theoretical predictions. Inset shows the fraction of colloids bonded three times, X 3. α c = 35° (black), α c = 40° (red), α c = 45° (green).

Image of FIG. 10.
FIG. 10.

Change in pressure due to association ΔP* for α c = 35° (top) and α c = 45° (bottom). Symbols give NPT simulation results 17 and curves give DFT predictions calculated through the wall contact theorem.

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/content/aip/journal/jcp/138/4/10.1063/1.4776759
2013-01-23
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A density functional theory for patchy colloids based on Wertheim's association theory: Beyond the single bonding condition
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/4/10.1063/1.4776759
10.1063/1.4776759
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