Analysis of the Concentration and Temperature Dependence of Densities of Aqueous Alkali Halide Solutions: a New Power-Law Approach

Misztal, Renata; Sangwal, K.

doi:10.1002/(sici)1521-4079(199906)34:5/6<769::aid-crat769>3.0.co;2-9

Cited by 3 publications

(1 citation statement)

References 4 publications

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“…V M can be substituted for V A in the infinite dilution limit, and if the relationship between solution density and molarity is linear, then V A and V M are equal at all concentrations. It is important to note that using units for concentration other than molarity will not lead to straight lines even for ideal solutions with constant apparent molar volumes, which is why attempts to calculate V A on the basis of mole fraction, molality, or weight percent seem misguided. − …”

Section: Introductionmentioning

confidence: 99%

Calculating Soft-Sphere Ionic Radii for Solid-State Arrangements from Solution Measurements

2021

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Despite extensive conceptualization of ions as hard spheres in most textbooks, solid-state structures are more accurately modeled as overlapping soft spheres that better reflect the size of the ions. The corresponding soft-sphere ionic radii of alkali and halide ions can be empirically established from the partial molar volume of the ions in aqueous solution. Partial molar volumes for 15 alkali halide solutes are calculated from the slope of solution density (g/L) versus the solution molarity (mol/L) at the infinite dilution limit. The set of resulting ion sizes for the lithium, sodium, potassium, rubidium, cesium, chloride, bromide, and iodide is both self-consistent, being composed of quantities that are mathematically additive, and physically meaningful. Upon setting the volume of Li(I) to 5.2 mL/mol, the solid-state structures of all 15 alkali halides, whether rock salt or CsCl, can be constructed to accurately model ion overlap as well as hole volume, though the size ordering of the ions is different than the ordering found for hard spheres. This new conceptual and empirical bridge between the solution and solid phases should help advance the teaching of these commonly disparate subjects by reinforcing aspects of both while drawing new connections between them.

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Section: Introductionmentioning

confidence: 99%

Calculating Soft-Sphere Ionic Radii for Solid-State Arrangements from Solution Measurements

2021

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Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

Harsányi

Pusztai

Soetens³

et al. 2006

Journal of Molecular Liquids

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Prediction of H2S solubility in aqueous NaCl solutions by molecular simulation

Fauve

Guichet

Lachet

et al. 2017

Journal of Petroleum Science and Engineering

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The solubility of hydrogen sulfide in aqueous NaCl solutions has been investigated by calculation of Henry constants through Monte Carlo simulations and using a nonpolarizable force field. The Lorentz-Berthelot combining rules appeared the most appropriate to simulate this system compared to other usual rules. The physical behavior and the trends experimentally observed are qualitatively well reproduced by this purely predictive approach for the binary system H 2 S+H 2 O as well as for the salted system H 2 S+H 2 O+NaCl: as experimentally expected, the simulations indicate a maximum in the Henry constant curve with temperature and an increase of the Henry constant with the salt concentration (salting-out effect). From a quantitative point of view, Henry constants are systematically overestimated, and more specifically for high temperatures. By introducing an empirical temperature-independent binary interaction coefficient between water and hydrogen sulfide, it is possible to obtain a good agreement between experiments and calculated Henry constants for both salt-free and salted systems, over a large temperature range (290 to 590 K) and salinity ranging from 0 to 6 mol/kg. For temperatures less than 400 K, the deviations are smaller and within the experimental uncertainties. At higher temperatures, deviations are higher but only few experimental data are available to confirm this result. Considering statistical and experimental uncertainties, this approach can thus provide a reasonable estimation of H 2 S solubility in NaCl aqueous solution in conditions encountered in geological formations. For a given temperature, the variation of the Henry constant with salt concentration is not exactly the same as the variation experimentally observed, and the salting-out effect is overestimated. This suggests for future works that additional forces such as polarization have to be taken into account for modeling high salt concentration systems.

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Analysis of the Concentration and Temperature Dependence of Densities of Aqueous Alkali Halide Solutions: a New Power-Law Approach

Cited by 3 publications

References 4 publications

Calculating Soft-Sphere Ionic Radii for Solid-State Arrangements from Solution Measurements

Calculating Soft-Sphere Ionic Radii for Solid-State Arrangements from Solution Measurements

Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

Prediction of H2S solubility in aqueous NaCl solutions by molecular simulation

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