1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Ultrasoft primitive model of polyionic solutions: Structure, aggregation, and dynamics
Rent:
Rent this article for
USD
10.1063/1.3602469
/content/aip/journal/jcp/134/24/10.1063/1.3602469
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3602469
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Total correlation functions h ++(r), h +−(r), and h CC (r) from MC simulations (symbols) and RPA (full lines) for two different state points: (a) n = 0.0035, T = 0.63 and (b) n = 0.35, T = 0.25.

Image of FIG. 2.
FIG. 2.

Pair distribution functions along the isochore n = 0.0035 for three different temperatures (as specified) from MC simulations (symbols) and RPA (full lines): (a) g +−(r) and (b) g ++(r).

Image of FIG. 3.
FIG. 3.

Pair distribution functions along the isochore n = 0.35 for three different temperatures (as specified) from MC simulations (symbols), RPA (full lines), and HNC (dashed lines): (a) g +−(r) and (b) g ++(r).

Image of FIG. 4.
FIG. 4.

Structure factors along the isochore n = 0.0035 for three different temperatures (as specified) from MC simulations (symbols) and RPA (full lines): (a) S CC (k) and (b) S NN (k).

Image of FIG. 5.
FIG. 5.

Structure factors along the isochore n = 0.35 for three different temperatures (as specified) from MC simulations (symbols), RPA (full lines), and HNC (dashed lines): (a) S CC (k) and (b) S NN (k).

Image of FIG. 6.
FIG. 6.

Excess internal energy per particle U ex/N as a function of temperature from MC simulations (symbols) and RPA (full lines) along the isochores n = 0.0035 (squares) and n = 0.35 (circles).

Image of FIG. 7.
FIG. 7.

Dimensionless chemical potential βμ as a function of the density n along several isotherms (as labeled) obtained from the Widom insertion method in NVT MC simulations (open circles), grand canonical MC simulations (full circles), and RPA (full lines).

Image of FIG. 8.
FIG. 8.

Cluster distribution function P(m) for (a) T = 0.125 and (b) T = 0.0125 along the isochore n = 0.0035.

Image of FIG. 9.
FIG. 9.

Fractions of selected cluster types P(m) as functions of temperature along the isochore n = 0.0035: P(m = 1) (squares), P(m = 2) (circles), P(m = 3) (triangles), and P(m = 4) (reversed triangles). The three panels show results obtained using the following values of the cut-off r c : (a) r c = 1.4, (b) r c = 1.0, and (c) r c = 0.7.

Image of FIG. 10.
FIG. 10.

Cluster lifetime τ m at n = 0.0035 as a function of temperature for selected cluster types: m = 1 (squares), m = 2 (circles), m = 3 (triangles), and m = 4 (reversed triangles).

Image of FIG. 11.
FIG. 11.

Distribution functions g m, n (r) between the centers of mass of selected cluster types for n = 0.0035, T = 0.025: (a) monomer-monomer g 1, 1(r), (b) monomer-dimer g 1, 2(r), and (c) dimer-dimer g 2, 2(r).

Image of FIG. 12.
FIG. 12.

Dimensionless, effective dimer-dimer potential βv 2, 2(r) for n = 0.0035, T = 0.025. Inset: Effective potentials on a double-logarithmic scale. The dashed line indicates the asymptotic behavior expected at large r (see Appendix B).

Image of FIG. 13.
FIG. 13.

Dimensionless, effective monomer-dimer potential βv 1, 2(r) for n = 0.0035, T = 0.025. Inset: Effective potentials on a double-logarithmic scale. The dashed line indicates the asymptotic behavior expected at large r (see Appendix B).

Image of FIG. 14.
FIG. 14.

Dielectric order parameter (ε − 1)/ε (filled circles) obtained from Eq. (49) and fraction of free ions P(m = 1) (crosses) at n = 0.0035 as functions of temperature. Inset: enlarged view of the low-temperature behavior of ε.

Image of FIG. 15.
FIG. 15.

Velocity auto-correlation function Z(t), as defined in Eq. (50), at n = 0.0035 for different temperatures (as labeled). Inset: self diffusion constant D evaluated via Eq. (52) as a function of temperature.

Image of FIG. 16.
FIG. 16.

Mean square displacement 〈|M(t) − M(0)|2〉 of the total electric dipole M(t) as a function of time at n = 0.0035 for several temperatures (as labeled). The dashed line indicates the asymptotic behavior expected for a conducting system.

Image of FIG. 17.
FIG. 17.

Electrical conductivity σ e , evaluated via Eq. (53), as a function of temperature along different isochores (as labeled). T c indicates the estimated temperature where σ e vanishes, according to power-law fits σ e ∼ (TT c )ν with ν = 1.2 (full lines). The estimated uncertainty on ν is ±0.02.

Image of FIG. 18.
FIG. 18.

Current estimate of the phase diagram of the URPM in the (T, n)-plane. Empty circles: coexistence points obtained via GCMC simulations (from Ref. 29). Full line: fit to the coexistence line, assuming a critical exponent β = 1. Rotated empty square: Estimate of the critical point assuming a critical exponent β = 1. Filled circles: Spinodal line estimated from the condition S NN (k = 0) ≈ 50. Open triangles: Pairing transition points estimated from the condition P(m = 1) = 0.3 with r c = 1.4 (as in Ref. 29). Filled triangles: Pairing transition points estimated from the condition P(m = 1) ≈ P(m = 2) = 0.5 with r c = 1.0. Stars: CI transition points estimated from the vanishing of the electrical conductivity (see text for definition).

Image of FIG. 19.
FIG. 19.

(a) Concentration-concentration structure factors S CC (k) and (b) number-number structure factors S NN (k) at n = 0.0035 and different temperatures (as labeled), obtained using different values of the Ewald sum precision ε: ε = 10−4 (full lines), ε = 10−3 (dashed lines), and ε = 10−2 (dotted lines).

Loading

Article metrics loading...

/content/aip/journal/jcp/134/24/10.1063/1.3602469
2011-06-30
2014-04-20
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ultrasoft primitive model of polyionic solutions: Structure, aggregation, and dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3602469
10.1063/1.3602469
SEARCH_EXPAND_ITEM