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Aqueous Solutions and Heats of Hydration02:42

Aqueous Solutions and Heats of Hydration

Water and other polar molecules are attracted to ions. The electrostatic attraction between an ion and a molecule with a dipole is called an ion-dipole attraction. These attractions play an important role in the dissolution of ionic compounds in water.
When ionic compounds dissolve in water, the ions in the solid separate and disperse uniformly throughout the solution because water molecules surround and solvate the ions, reducing the strong electrostatic forces between them. This process...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
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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.
Entropy and Solvation02:05

Entropy and Solvation

The process of surrounding a solute with solvent is called solvation. It involves evenly distributing the solute within the solvent. The rule of thumb for determining a solvent for a given compound is that like dissolves like. A good solvent has molecular characteristics similar to those of the compound to be dissolved. For example, polar solutions dissolve polar solutes, and apolar solvents dissolve apolar solutes. A polar solvent is a solvent that has a high dielectric constant (ϵ ≥ 15); an...
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Pure water is a weak electrolyte; only a small amount ionizes into hydrogen and hydroxide ions. At any given temperature, the concentration of undissociated water is almost constant, so the ionic product of water is the product of the hydrogen and hydroxide ion concentrations, denoted as Kw. The square root of Kw gives the individual ion concentrations.
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Water-clustering in hygroscopic ionic liquids-an implicit solvent analysis.

Amitesh Maiti1, Arvind Kumar, Robin D Rogers

  • 1Lawrence Livermore National Laboratory, Livermore CA 94550, USA. amaiti@llnl.gov

Physical Chemistry Chemical Physics : PCCP
|March 15, 2012
PubMed
Summary

Estimating ionic liquid moisture absorption is crucial. Computational studies show that including water clusters, not just single molecules, improves accuracy for hygroscopic ionic liquids, aligning better with experimental data.

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Ionic liquids (ILs) exhibit varying hygroscopicity, impacting their performance.
  • Accurate prediction of water uptake is vital for IL design and application.
  • Understanding IL-water interactions is key to controlling their properties.

Purpose of the Study:

  • To computationally estimate the maximum moisture absorption of ILs.
  • To evaluate different computational approaches for predicting water uptake.
  • To investigate the influence of water cluster size on IL hygroscopicity.

Main Methods:

  • Implicit solvent formalism used for computational studies.
  • Investigated ILs with [BF(4)](-), [PF(6)](-), and [Tf(2)N](-) anions and 1-alkyl-3-methyl-imidazolium ([C(n)mim](+)) cations.
  • Compared calculations using single water molecules versus water clusters.

Main Results:

  • Non-iterative single water molecule calculations underestimated moisture content for hygroscopic ILs ([C(n)mim][BF(4)]).
  • Iterative calculations with single water molecules sometimes yielded inaccurate miscibility behavior.
  • Including small hydrogen-bonded water clusters improved quantitative agreement with experimental water uptake.
  • Calculations with water clusters revealed phase behaviors like limited-solubility to full-miscibility transitions.
  • Hydrophobic ILs ([C(n)mim][PF(6)], [C(n)mim][Tf(2)N]) showed smooth convergence with increasing cluster size.

Conclusions:

  • Computational models incorporating water clusters provide more accurate predictions of IL hygroscopicity.
  • The size of water clusters is a critical factor in simulating IL-water interactions.
  • This approach enhances the design and application of ionic liquids by predicting their moisture absorption behavior.