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Related Concept Videos

Electrolyte and Nonelectrolyte Solutions02:21

Electrolyte and Nonelectrolyte Solutions

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Substances that undergo either a physical or a chemical change in solution to yield ions that can conduct electricity are called electrolytes. If a substance yields ions in solution, that is, if the compound undergoes 100% dissociation, then the substance is a strong electrolyte. Complete dissociation is indicated by a single forward arrow. For example, water-soluble ionic compounds like sodium chloride dissociate into sodium cations and chloride anions in aqueous solution.
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Solubility03:00

Solubility

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Solution, Solubility, and Solubility Equilibrium
A solution is a homogeneous mixture composed of a solvent, the major component, and a solute, the minor component. The physical state of a solution—solid, liquid, or gas—is typically the same as that of the solvent. Solute concentrations are often described with qualitative terms such as dilute (of relatively low concentration) and concentrated (of relatively high concentration).
In a solution, the solute particles (molecules,...
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Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

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Solubility is the measure of the maximum amount of solute that can be dissolved in a given quantity of solvent at a given temperature and pressure. Solubility is usually measured in molarity (M) or moles per liter (mol/L). A compound is termed soluble if it dissolves in water.
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The Debye–Hückel Theory of Electrolyte Solutions01:27

The Debye–Hückel Theory of Electrolyte Solutions

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The Debye–Hückel theory, established by Peter Debye and Erich Hückel in 1923, is a fundamental concept in physical chemistry. It provides an understanding of the behavior of strong electrolytes in solution, particularly explaining their deviations from ideal behavior.The theory is based on Coulombic interactions (the attraction or repulsion between charged particles) between ions in solution. In an ionic solution, oppositely charged ions tend to attract each other. This means...
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Electrolytes: van't Hoff Factor03:08

Electrolytes: van't Hoff Factor

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Colligative Properties of ElectrolytesThe colligative properties of a solution depend only on the number, not on the identity, of solute species dissolved. The concentration terms in the equations for various colligative properties (freezing point depression, boiling point elevation, osmotic pressure) pertain to all solute species present in the solution. Nonelectrolytes dissolve physically without dissociation or any other accompanying process. Each molecule that dissolves yields one dissolved...
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Chemical and Solubility Equilibria02:21

Chemical and Solubility Equilibria

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The free energy change associated with dissolving a solute in a liter of solvent is called the free energy of a solution, ΔGsolution. The overall ΔGsolution is expressed as the balance of ΔGinteraction against the always-favorable free-energy of mixing, ΔGmixing. Solution formation is favorable if  ΔGsolution is less than zero, whereas it is unfavorable if ΔGsolution is greater than zero. In short, for a solution to form and complete dissolution to take place,...
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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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Solubility of nonelectrolytes: a first-principles computational approach.

Nicholas E Jackson1, Lin X Chen, Mark A Ratner

  • 1Department of Chemistry, Northwestern University , Evanston, Illinois 60208, United States.

The Journal of Physical Chemistry. B
|April 30, 2014
PubMed
Summary

This study introduces a new computational method to accurately predict molecular solubility. The approach provides quantitative solubility parameters and successfully predicts mixture miscibility, advancing first-principles prediction.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Accurate prediction of molecular solubility is crucial for chemical process design.
  • Existing methods often rely on empirical correlations or qualitative categorizations.
  • There is a need for high-accuracy, first-principles methods to quantify solubility energetics.

Purpose of the Study:

  • To develop and validate a high-accuracy computational method for assessing nonelectrolyte solubility energetics.
  • To introduce quantitative multicomponent Hansen-like solubility parameters.
  • To enable prediction of mixture miscibility from first principles.

Main Methods:

  • Combination of classical molecular dynamics and symmetry-adapted intermolecular perturbation theory (SAPT).
  • Calculation of cohesive energy density and Hildebrand solubility parameters for 26 molecular liquids.
  • Energy decomposition analysis of SAPT to derive multicomponent Hansen-like parameters.

Main Results:

  • Accurate computation of cohesive energy density and Hildebrand solubility parameters.
  • Successful reproduction of qualitative solvent categorizations (nonpolar, polar aprotic, polar protic) with quantitative parameters.
  • Identification of hydrogen bonding character via first-order exchange energy in SAPT.
  • Accurate prediction of Flory interaction parameter and free energy of mixing for small molecule mixtures.

Conclusions:

  • The developed computational methodology offers a rigorous, first-principles approach to predict molecular solubility.
  • Multicomponent Hansen-like parameters provide quantitative insights into solvent properties and interactions.
  • This method advances the ability to predict solubility and miscibility for chemical systems.