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Polymers as compressible soft spheres
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10.1063/1.4728338
/content/aip/journal/jcp/136/22/10.1063/1.4728338
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4728338

Figures

Image of FIG. 1.
FIG. 1.

On top we report the center-of-mass potentials βV1, σ2; b): on the left we show a three-dimensional plot in terms of σ = σ1 = σ2 and , on the right we show the potentials for σ1 = 1.024 and several values of σ2, as a function of b. On bottom we show the same plots for the midpoint potentials V MP 1, σ2; b).

Image of FIG. 2.
FIG. 2.

Rescaled potentials as a function of for several values of σ1 and σ2. We also plot the function , with ε = 4.42, α = 1.42 (VBK).

Image of FIG. 3.
FIG. 3.

Three-body potential of mean force βV 3(r 12, r 13, r 23) for r 12 = r 13 = r 23 = r, as a function of . On the left we report results for models M2a, M2c, for the tetramer model (t) of Ref. 22, and the predictions of full-monomer simulations for the quantity associated with the center of mass (FMa); on the right we report the results for model M2b and the prediction of full-monomer simulations for the analogous quantity associated with the polymer midpoint (FMb).

Image of FIG. 4.
FIG. 4.

Function F 3(b) as a function of b, for polymers (FMa), for model M2a, and for the tetramer model of Ref. 22 (t).

Image of FIG. 5.
FIG. 5.

Compressibility factor Z as a function of Φ. On the left we report results for models M1a, M2a, and M2c, on the right we report the results for models M1b and M2b. They are compared with the polymer prediction Z FM (full line, FM) (from Ref. 41). In the insets we report the deviations 100(Z/Z FM − 1).

Image of FIG. 6.
FIG. 6.

Intermolecular distribution function for several models at Φ = 1.09 and 4.36 (the corresponding function is shifted upward for clarity). On the left we report results for models M1a, M2a, M2c, and the polymer center-of-mass distribution from full-monomer simulations (FMa); on the right we report the results for models M1b, M2b, and the polymer distribution function associated with the polymer midpoint (FMb).

Image of FIG. 7.
FIG. 7.

Distribution P(σ, Φ) of for Φ = 1.09 and 4.36 for CG models M2a, M2b, and M2c and for polymers (FM). In the insets we report the deviations ΔS g = 100(S g /S g, FM − 1), where S g is the ratio (23) for the CG models and S g, FM is the corresponding quantity for polymers.

Tables

Generic image for table
Table I.

Virial-coefficient universal combinations for the models introduced in Sec. III and for the tetramer model (t) of Ref. 22. We also report the universal asymptotic values for polymers (p).27

Generic image for table
Table II.

Compressibility factor Z(Φ) for the models introduced in Sec. III, for the tetramer model (t) of Ref. 22, and for polymers (p) in the scaling limit.41

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/content/aip/journal/jcp/136/22/10.1063/1.4728338
2012-06-13
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Polymers as compressible soft spheres
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/22/10.1063/1.4728338
10.1063/1.4728338
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