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Comparing different coarse-grained potentials for star polymers
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Image of FIG. 1.
FIG. 1.

Comparison of the CG potentials of models MHG, M1, and M2: (top) f = 5; (bottom) f = 30. For f = 30 we fix τ = 1 in model M2 (see Sec. III C ).

Image of FIG. 2.
FIG. 2.

Relative deviations ΔZ HNC = Z HNC /Z RY − 1 and ΔZ MHNC = Z MHNC /Z RY − 1 for f = 30 and model MHG. The virial route (HNC,v and MHNC,v) and the compressibility route (HNC,c and MHNC,c) have been used.

Image of FIG. 3.
FIG. 3.

Relative deviation ΔZ = Z/Z HG − 1 for model M1 ( f = 10, 18, 30) (top) and model M2 ( f = 2, 5, 18, 30) (bottom) as a function of the polymer volume fraction Φ. Z HG is the compressibility factor obtained by using potential (2) .

Image of FIG. 4.
FIG. 4.

Structure factor as a function of qR g for Φ = 1: (a) f = 2 (models M2, MHG); (b) f = 5 (models M2, MHG); (c) f = 18 (models M1, M2, MHG); (d) f = 30 (models M1, M2, MHG); for f = 18, 30 the results for model M2 are obtained by setting τ = 1.

Image of FIG. 5.
FIG. 5.

Log-log plot of the density-dependent corona diameter σ(Φ)/R g for f = 18 and f = 30. The solid line corresponds to a behavior Φ−3/4.

Image of FIG. 6.
FIG. 6.

Compressibility factor Z as a function of Φ (left) and structure factors as a function of qR g for Φ = 1 (right). Data for model M1 with the density-dependent corona diameter reported in Fig. 5 and for model MHG. (Top) f = 18; (bottom) f = 30.

Image of FIG. 7.
FIG. 7.

Structure factor maximum S max = max S(q) as a function of Φ for f = 30, 35, 40. We use the MHG model and the RY closure.

Image of FIG. 8.
FIG. 8.

Effective hard-sphere packing fraction η HS determined by using the MHNC closure as a function of Φ. The horizontal line corresponds to the boundary of the fluid-solid coexistence η HS = 0.49.


Generic image for table
Table I.

In the second, third, and fourth columns we report virial coefficient ratios computed by using potential (HG). In the last three columns we report literature values obtained from full-monomer (FM) simulations. For a review of older estimates of A 2, see Ref. 33 .

Generic image for table
Table II.

Estimates of σ/R g , A 2, and A 3 for models M1 and M2.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparing different coarse-grained potentials for star polymers