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Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
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10.1063/1.4801322
/content/aip/journal/jcp/138/15/10.1063/1.4801322
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801322

Figures

Image of FIG. 1.
FIG. 1.

Graphical representation of the σ ii and ɛ ii parameters for the Na+ and Cl ion force fields studied.

Image of FIG. 2.
FIG. 2.

The specific volume, , as a function of molality, m, for aqueous NaCl at T = 298.15 K and P = 1 bar using the force fields studied. (a) shows results at lower concentrations and (b) shows results at higher concentrations. The symbols are shown in the legend in Fig. 1 . The states where two phases are expected are marked by crosses inside the corresponding symbols. The statistical uncertainties of the results lie within the size of the symbols.

Image of FIG. 3.
FIG. 3.

Selected site-site radial distribution (correlation) functions for the DALB, H1LB, H3LB, and DELB force fields for aqueous NaCl at T = 298.15 K, P = 1 bar, and m = 2.8783 mol kg−1. The indicated distances are in nm.

Image of FIG. 4.
FIG. 4.

The molar electrolyte chemical potential as a function of molality, m, for aqueous NaCl at T = 298.15 K and P = 1 bar using the force fields studied. Values of the calculated solid chemical potentials are indicated on the right-hand axis. The black solid line denotes the experimental results, 43 ending at the * symbol indicating the solubility. For other symbols, see the legend in Fig. 1 . Except for the DELB and SDLB results, the statistical uncertainties of the calculated molalities are estimated to be <0.1 for m < 1 and <0.2 for m > 1. The uncertainties for the corresponding DELB and SDLB results are ≲ 0.5, since these force fields performed poorly and we conserved computing resources by shortening the simulation runs.

Image of FIG. 5.
FIG. 5.

Snapshot of a typical configuration where precipitate is present in the solution, for aqueous NaCl at T = 298.15 K and P = 1 bar modeled by the H1LB force field at the concentration m = 4.523 mol kg−1. The red, blue, green, and yellow colors represent particles of oxygen, hydrogen, Cl, and Na+, respectively. The rectangle denotes the NaCl precipitate present in the NPT simulation box.

Tables

Generic image for table
Table I.

The force field ion-ion interaction parameters and the calculated properties of crystalline NaCl. a

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/content/aip/journal/jcp/138/15/10.1063/1.4801322
2013-04-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/15/10.1063/1.4801322
10.1063/1.4801322
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