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Related Concept Videos

Ionic Association01:28

Ionic Association

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.
Theory of Strong Electrolytes01:23

Theory of Strong Electrolytes

The interionic forces of the strong electrolytes depend on the solvent's dielectric constant, which is the ability of a solvent to store electrical energy, based on its polarizability. and the solution's concentration. In high-dielectric solvents and in dilute solutions, weak electrostatic forces keep ions apart. However, in low-dielectric solvents or concentrated solutions, stronger interionic forces may cause ions to pair up as ionic doublets despite being fully ionized. The theory of strong...
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

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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 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.

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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
08:54

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

Thole model for ionic liquid polarizability.

Yixuan Gu1, Tianying Yan

  • 1Institute of New Energy Material Chemistry, Tianjin Key Laboratory of Metal- and Molecule-Based Material Chemistry, Nankai University, Tianjin 300071, China.

The Journal of Physical Chemistry. A
|December 11, 2012
PubMed
Summary
This summary is machine-generated.

This study fitted anisotropic ionic polarizabilities for ionic liquid components using the Thole model. The model accurately predicted polarizabilities, showing good transferability across various ion structures.

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

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Area of Science:

  • Computational chemistry
  • Materials science
  • Physical chemistry

Background:

  • Ionic liquids (ILs) are salts with low melting points, widely used in various chemical applications.
  • Accurate calculation of ionic polarizabilities is crucial for understanding and predicting IL properties.
  • The Thole model is a widely used empirical model for calculating polarizabilities.

Purpose of the Study:

  • To fit anisotropic ionic polarizabilities for cations and anions using the Thole model.
  • To evaluate the transferability of the Thole model for diverse ionic structures.
  • To determine a universal set of isotropic atomic polarizabilities.

Main Methods:

  • Ab initio calculations were performed to obtain anisotropic ionic polarizabilities.
  • The Thole model was employed to fit these polarizabilities for 216 cations and 80 anions.
  • Two different smearing functions were used to fit isotropic atomic polarizabilities for various elements.

Main Results:

  • The Thole model successfully fitted the ab initio anisotropic ionic polarizabilities.
  • A universal set of isotropic atomic polarizabilities, independent of the chemical environment, was determined.
  • The model demonstrated good transferability for ions with different substituents, side chain lengths, and conformations.

Conclusions:

  • The Thole model provides an accurate and transferable method for calculating anisotropic ionic polarizabilities.
  • The determined universal set of isotropic atomic polarizabilities can be applied broadly to IL components.
  • This work facilitates more accurate computational studies of ionic liquids.