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Related Concept Videos

Solubility of Ionic Compounds02:55

Solubility of Ionic Compounds

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.
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...
Solubility Equilibria: Ionic Product of Water01:16

Solubility Equilibria: Ionic Product of Water

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.
The ionic product of water varies with temperature, and its value is 1.0 x 10−14 at standard experimental conditions. Per Le Chatelier's...
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Quantum mechanical continuum solvation models for ionic liquids.

Varinia S Bernales1, Aleksandr V Marenich, Renato Contreras

  • 1Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile.

The Journal of Physical Chemistry. B
|June 28, 2012
PubMed
Summary
This summary is machine-generated.

The SMD solvation model accurately predicts solvation free energies in ionic liquids. A new generic model, SMD-GIL, further improves predictions for neutral solutes and water-to-IL transfers.

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Area of Science:

  • Computational chemistry
  • Physical chemistry
  • Materials science

Background:

  • Continuum solvation models are essential for predicting solute behavior in solvents.
  • The SMD (solvation model based on density) model is a widely used universal solvation model.
  • Ionic liquids (ILs) present unique solvation challenges due to their distinct properties.

Purpose of the Study:

  • To evaluate the applicability of the quantum mechanical SMD continuum universal solvation model for predicting solvation free energies in ionic liquids.
  • To develop and validate a generic ionic liquid solvation model (SMD-GIL) when specific solvent parameters are unavailable.

Main Methods:

  • Application of the SMD solvation model using experimentally determined solvent parameters for three ionic liquids.
  • Development of the SMD-GIL model by averaging solvent parameters across multiple ionic liquids.
  • Validation of both models by comparing predicted free energies with experimental data for neutral solutes and water-to-IL transfers.

Main Results:

  • The SMD model achieved a mean unsigned error of 0.48 kcal/mol for neutral solute solvation and 1.10 kcal/mol for water-to-IL transfer free energies in specific ILs.
  • The generic SMD-GIL model demonstrated excellent performance across 11 ionic liquids, with errors of 0.43 kcal/mol (solvation) and 0.61 kcal/mol (water-to-IL transfer).
  • The observed errors are comparable to those obtained for ordinary liquids, indicating the reliability of the SMD model for ILs.

Conclusions:

  • The SMD universal solvation model is effective for predicting solvation free energies in ionic liquids.
  • The developed SMD-GIL model provides accurate predictions even without specific ionic liquid descriptors.
  • Continuum solvation models, including SMD, can be reliably applied to both conventional solvents and ionic liquids.