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Related Concept Videos

Solubility Equilibria: Overview01:09

Solubility Equilibria: Overview

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When a substance such as sodium chloride is added to water, it dissolves, forming an aqueous solution. The extent of dissolution is called solubility. The process of dissolution can exist in equilibrium, just like other chemical processes. Solubility equilibria are also called precipitation equilibria because the process of solubility can be reversible. The reverse of the solubility process is called precipitation.
Solubility is important in biological and environmental processes. A notable...
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Ionic Crystal Structures02:42

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Ionic Association01:28

Ionic Association

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The ionic association is the association of oppositely charged ions in an electrolyte solution to form ion pairs. Bjerrum defined ion pairs as two oppositely charged ions whose electrostatic attraction exceeds the thermal energy of the system, typically expressed as 2kT. Electrostatic attraction depends on ionic charge, separation distance, and the dielectric constant of the medium. Thermal energy, represented by kT, reflects the tendency of ions to move independently due to molecular motion.
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Ionic Compounds: Formulas and Nomenclature03:34

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An element composed of atoms that readily lose electrons (a metal) can react with an element composed of atoms that readily gain electrons (a nonmetal) to produce ions through complete electron transfer. The compound formed by this transfer is stabilized by the electrostatic attractions (ionic bonds) between the oppositely charged ions.
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Solubility Equilibria03:07

Solubility Equilibria

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Solubility equilibria are established when the dissolution and precipitation of a solute species occur at equal rates. These equilibria underlie many natural and technological processes, ranging from tooth decay to water purification. An understanding of the factors affecting compound solubility is, therefore, essential to the effective management of these processes. This section applies previously introduced equilibrium concepts and tools to systems involving dissolution and precipitation.
The...
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Factors Affecting Solubility04:01

Factors Affecting Solubility

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Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Chȃtelier’s principle. Consider the dissolution of silver iodide:
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Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation.

Marcel D Baer1, Christopher J Mundy1

  • 1Physical Science Division, Pacific Northwest National Laboratory , Richland, Washington 99354, United States.

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|January 21, 2016
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Summary

This study details Ca(2+) ion solvation and Ca(2+)···Cl(-) ion-pairing using ab initio molecular dynamics. Different density functional theory (DFT) protocols significantly alter free-energy landscapes, impacting ion-pairing and solvation insights.

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Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Materials Science

Background:

  • Understanding ion solvation and ion-pairing is crucial for chemical processes.
  • Accurate molecular dynamics simulations are needed to capture these interactions.
  • Density functional theory (DFT) is a key tool, but its accuracy depends on the chosen functional and corrections.

Purpose of the Study:

  • To investigate the molecular details of Ca(2+) ion solvation.
  • To study the ion-pairing of Ca(2+)···Cl(-).
  • To compare quantum and classical descriptions of interactions and assess the impact of dispersion corrections in DFT.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations were employed.
  • Empirical dispersion corrections to the BLYP functional were evaluated.
  • Results were compared with experimental extended X-ray absorption fine structure (EXAFS) measurements.

Main Results:

  • Significant differences in free-energy landscapes for ion-pairing and solvation coordination number were observed between DFT protocols.
  • Dispersion-corrected DFT yielded different results compared to uncorrected DFT.
  • Quantum and classical descriptions of interactions showed variations in free-energy for ion-pairing and solvation.

Conclusions:

  • The choice of DFT simulation protocol critically influences the predicted free-energy landscapes for Ca(2+) solvation and Ca(2+)···Cl(-) ion-pairing.
  • Empirical dispersion corrections are essential for accurate modeling of these systems.
  • The findings provide a self-consistent model for ion-ion interactions consistent with experimental data.