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Fast off-lattice Monte Carlo simulations of soft-core spherocylinders: Isotropic-nematic transition and comparisons with virial expansion
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10.1063/1.4755959
/content/aip/journal/jcp/137/13/10.1063/1.4755959
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/13/10.1063/1.4755959
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Figures

Image of FIG. 1.
FIG. 1.

Comparison among the pair potential of models A and B, u A and u B, respectively, and the actual overlapping volume V 0 between two spherocylinders in three cases, where L/D = 7 is used. See main text for more details.

Image of FIG. 2.
FIG. 2.

Statistical inefficiency of the orientational order parameter g S in RE and nPT simulations (without RE) as a function of the dimensionless pressure βD 3 P for model B with L/D = 7 and ε = 2.

Image of FIG. 3.
FIG. 3.

(a) Ensemble average of the dimensionless density ⟨ρ⟩ and (b) that of the orientational order parameter ⟨S⟩ as functions of pressure for model B with L/D = 7 and ε = 2.

Image of FIG. 4.
FIG. 4.

Isothermal compressibility κ T and constant-pressure heat capacity C P as functions of pressure for model B with L/D = 7 and ε = 2.

Image of FIG. 5.
FIG. 5.

(a) Re-weighted two-dimensional histogram p b (ρ, S|P*) and (b) re-weighted one-dimensional histograms p b (ρ|P*), and at the transition pressure βD 3 P* = 1.123. (c) Pressure-dependence of the Gibbs free energy difference per particle between the two phases, βΔG/n, and its three components. All results are for model B with L/D = 7 and ε = 2. The vertical line in (a) marks ⟨S⟩ (P*), and that in (c) marks P*.

Image of FIG. 6.
FIG. 6.

Phase diagram and S N for (a) model A and (b) model B with L/D = 7.

Image of FIG. 7.
FIG. 7.

Transition pressure βD 3 P* for models A and B with L/D = 7.

Image of FIG. 8.
FIG. 8.

Phase diagrams for models A and B with ε = 2.

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/content/aip/journal/jcp/137/13/10.1063/1.4755959
2012-10-03
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fast off-lattice Monte Carlo simulations of soft-core spherocylinders: Isotropic-nematic transition and comparisons with virial expansion
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/13/10.1063/1.4755959
10.1063/1.4755959
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