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Quantitative description of the self-assembly of patchy particles into chains and rings
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10.1063/1.4737930
/content/aip/journal/jcp/137/4/10.1063/1.4737930
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737930
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Numerical evaluation of α(n) (Eq. (23)) at four different temperatures and ρ = 0.007. The line is the fit function (Eq. (24)).

Image of FIG. 2.
FIG. 2.

Chain and ring size distribution functions at ρ = 0.02 and different temperatures T.

Image of FIG. 3.
FIG. 3.

Average cluster size of chains (top) and rings (bottom) as a function of the inverse temperature for different ρ. Symbols are numerical results; solid lines are the theoretical predictions of (25) and (26); dashed lines are the theoretical predictions when rings are excluded from Wertheim theory.

Image of FIG. 4.
FIG. 4.

Average cluster size of chains (top) and rings (bottom) as a function of ρ for different T. Symbols and lines as in Fig. 3.

Image of FIG. 5.
FIG. 5.

Ratio between and at four different T and ρ = 0.02. The dashed line indicates , to visualize the range in n for which, at a given T > T onset , rings become more probable than chains. The full lines are the theoretical predictions for this ratio calculated using (3), (23), and (24).

Image of FIG. 6.
FIG. 6.

Potential energy (proportional to the number of bonds) per particle as a function of T for several ρ values. Symbols are MC results. Lines are theoretical predictions for the case in which rings are either excluded or included in Wertheim theory.

Image of FIG. 7.
FIG. 7.

Fraction of particles in rings f pr evaluated from MC simulations (symbols), and with Wertheim theory (lines).

Image of FIG. 8.
FIG. 8.

Mean of the square of the end to end distance for the KF chains, for the indicated values of the parameter cos (θmax). The symbols are results from numerical simulations. The dashed lines are , calculated using (A4).

Image of FIG. 9.
FIG. 9.

Correlation function as a function of |ji| for different cos θmax.

Image of FIG. 10.
FIG. 10.

Persistence length of the KF chains as a function of the parameter of the model cos (θmax). Symbols are the results of numerical simulations; the line is the calculation resulting from (A5).

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/content/aip/journal/jcp/137/4/10.1063/1.4737930
2012-07-25
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantitative description of the self-assembly of patchy particles into chains and rings
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/4/10.1063/1.4737930
10.1063/1.4737930
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