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Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte
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10.1063/1.3656763
/content/aip/journal/jcp/135/16/10.1063/1.3656763
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3656763

Figures

Image of FIG. 1.
FIG. 1.

Mean force (a) and potential of mean force (PMF) (b) between two neutral nanoparticles. The triangles correspond to MD results for F(r) and W(r) when the nanoparticles are immersed in a 1:1 size-asymmetric electrolyte at 1M. The data represented by filled and empty triangles are obtained, respectively, by using the standard Ewald method and the pre-averaged Ewald approach. The empty circles represent MD results for a system with the same parameters for d M , d +, d , and ρ+ = ρ, but with l b = 0 instead of l b = 0.714 nm. The lines show the corresponding HNC predictions of F(r) and W(r): dashed lines represent l b = 0.714 nm and solid lines represent l b = 0. Here, and in the rest of the figures, the numerical uncertainties are smaller than the size of the symbols.

Image of FIG. 2.
FIG. 2.

Mean force (a) and PMF (b) between two identical charged nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M. Circles and squares correspond, respectively, to MD results for z M = −9 and z M = +9. Filled and empty symbols represent simulation data obtained, respectively, with the standard Ewald method and the pre-averaged Ewald approach. Solid and dashed lines display, respectively, the corresponding HNC predictions for z M = −9 and z M = +9.

Image of FIG. 3.
FIG. 3.

Contributions to the PMF between two identical charged nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M. The nanoparticle valence is z M = −9 in (a) and z M = +9 in (b). Triangles, circles, and squares correspond, respectively, to W(r) and its repulsive core and electrostatic contributions obtained via MD simulations. Filled and empty symbols represent, respectively, the data obtained using the standard Ewald method and the pre-averaged Ewald approach. Lines joining symbols are intended as an eye-guide.

Image of FIG. 4.
FIG. 4.

Mean force (a) and PMF (b) between two identical charged nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M. Circles and squares correspond, respectively, to MD results for z M = −36 and z M = +36. Filled and empty symbols represent simulation data obtained, respectively, with the standard Ewald method and the pre-averaged Ewald approach. Solid and dashed lines display, respectively, the corresponding HNC predictions for z M = −36 and z M = +36.

Image of FIG. 5.
FIG. 5.

Contributions to the PMF between two identical charged nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M. The nanoparticle valence is z M = −36 in (a) and z M = +36 in (b). Triangles, circles, and squares correspond, respectively, to W(r) and its repulsive core and electrostatic contributions obtained via MD simulations. Filled and empty symbols represent, respectively, the data obtained using the standard Ewald method and the pre-averaged Ewald approach. Lines joining symbols are intended as an eye-guide.

Image of FIG. 6.
FIG. 6.

Liquid theory predictions using the HNC closure for the mean force and the PMF between two identical nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M. Panes (a) and (c) correspond to anionic nanoparticles, whereas panes (b) and (d) correspond to cationic nanoparticles. Solid, dotted, short-dashed, long-dashed, dotted-dashed and dotted-double-dashed lines represent the data for |z M | = 3, 9, 18, 27, 36, 45, respectively.

Image of FIG. 7.
FIG. 7.

Maximum reversed value of the mean force, F*, and maximum reversed value of the PMF, W*, between two identical nanoparticles immersed in a 1:1 size-asymmetric electrolyte at 1M as a function of the nanoparticle valence z M . Symbols and solid lines correspond, respectively, to MD data and HNC results. Filled and empty symbols correspond to calculations using the standard Ewald method and the pre-averaged Ewald approach, respectively.

Tables

Generic image for table
Table I.

Parameter values used in the MD simulations and the integral equation approach.

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/content/aip/journal/jcp/135/16/10.1063/1.3656763
2011-10-31
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential of mean force between identical charged nanoparticles immersed in a size-asymmetric monovalent electrolyte
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/16/10.1063/1.3656763
10.1063/1.3656763
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