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Screening properties of Gaussian electrolyte models, with application to dissipative particle dynamics
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10.1063/1.4807057
/content/aip/journal/jcp/138/20/10.1063/1.4807057
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807057

Figures

Image of FIG. 1.
FIG. 1.

Pair correlation functions for the URPM at two state points on opposite sides of the Kirkwood line (see text for details), plotted as | | versus to illustrate the asymptotic behaviour. Lines are HNC, data points with error bars are MC. Lengths are expressed in units of σ.

Image of FIG. 2.
FIG. 2.

URPM thermodynamics along two isotherms showing − (solid HNC lines with square MC data points) and −⟨⟩/3 (dashed HNC lines with diamond MC data points) as a function of density. The Debye-Hückel limiting law is shown as a dotted line in the two cases. Lengths and densities are expressed in units of σ, and thermodynamic quantities in units of .

Image of FIG. 3.
FIG. 3.

Pair correlation functions for a solvated model at the indicated state point. Lines are HNC, data points with error bars are MC. From top to bottom, the curves are: ; = ; and = . The difference between and is tiny and not resolved in this plot. Lengths and densities are expressed in units of .

Image of FIG. 4.
FIG. 4.

Total correlation function () from HNC for the URPM at = 1 and ρ = 0.01(1)5 (top to bottom). Curves have been displaced for clarity. The Kirkwood transition from pure exponential decay (ρ ≲ 0.03) to damped oscillatory (ρ ≳ 0.03) is clearly seen. Lengths and densities are expressed in units of σ.

Image of FIG. 5.
FIG. 5.

The Kirkwood line for the URPM. The solid line with circles is from HNC. The dashed line is the RPA, from Eq. (16) . If solvent particles and short range repulsions are added, this map is practically unchanged.

Image of FIG. 6.
FIG. 6.

The screening length for the URPM, comparing the value extracted by fitting the asymptotic tails of in HNC, to the RPA value from Eq. (15) . Lengths and densities are expressed in units of σ.

Image of FIG. 7.
FIG. 7.

Comparison between a fully solvated model (solid line, black) and the URPM equivalent (dashed line, blue). Both are calculated using HNC. The dotted line indicates λ from Eq. (15) . Lengths and densities are expressed in units of .

Image of FIG. 8.
FIG. 8.

HNC results for a 1:2 electrolyte. Note that changes sign at ≈ 0.4  , giving the appearance of a double peak (the primary peak in is at ≈ 0.8  ). Lengths and densities are expressed in units of .

Image of FIG. 9.
FIG. 9.

Ratio between RPA screening length and Debye length for a 1:1 electrolyte, as a function of concentration, for three choices of σ. The lower (upper) horizontal axis shows the concentration in physical (simulation) units. Each curve terminates when the model system crosses the Kirkwood line. The dashed line is at λ = 0.95.

Tables

Generic image for table
Table I.

Sample calculation for a 0.1 M 1:1 electrolyte.

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/content/aip/journal/jcp/138/20/10.1063/1.4807057
2013-05-28
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Screening properties of Gaussian electrolyte models, with application to dissipative particle dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/20/10.1063/1.4807057
10.1063/1.4807057
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