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