Graphical representation of the σ ii and ɛ ii parameters for the Na+ and Cl− ion force fields studied.
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.
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.
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.
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.
The force field ion-ion interaction parameters and the calculated properties of crystalline NaCl. a
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