Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Theory of Strong Electrolytes01:23

Theory of Strong Electrolytes

122
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...
122
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

28.4K
Bond Polarity
28.4K
Intermolecular Forces03:13

Intermolecular Forces

61.8K
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...
61.8K
Ionic Association01:28

Ionic Association

205
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.
205
The Debye–Hückel Theory of Electrolyte Solutions01:27

The Debye–Hückel Theory of Electrolyte Solutions

309
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...
309
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

16.3K
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...
16.3K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Specific anion modulated adsorption of a Pluronic copolymer at the air-water interface.

Nanotechnology·2026
Same author

How cation and diluent determine nanostructure in surface-active ionic liquids.

Journal of colloid and interface science·2026
Same author

Water doping sodium battery electrolyte controls nanostructure, interactions, and electrochemical properties.

Science advances·2026
Same author

Aminal-Linked Porous Piperazine Covalent Organic Polymers for Gold Sequestration from E-Waste with Exceptional Performance Metrics.

ACS applied materials & interfaces·2026
Same author

Gas-Phase Chemistry of Salt-Assisted MoS<sub>2</sub> Growth.

The journal of physical chemistry. A·2026
Same author

Nanostructure of Polyoxometalate-Ionic Liquids: Effects of Anion Geometry and Cation Chain Length.

The journal of physical chemistry letters·2026

Related Experiment Video

Updated: Apr 21, 2026

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

5.0K

Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids.

Matthew A Addicoat1, Ryan Stefanovic2, Grant B Webber2

  • 1School of Engineering and Science, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.

Journal of Chemical Theory and Computation
|October 21, 2014
PubMed
Summary

Density functional tight binding (DFTB) offers a faster simulation method for ionic liquids (ILs). DFTB accurately predicts IL ion properties, cluster stability, and bulk structure, aligning well with established methods and experimental data.

More Related Videos

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

12.4K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

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

Published on: March 24, 2018

71.2K

Related Experiment Videos

Last Updated: Apr 21, 2026

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

5.0K
Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
11:04

Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature

Published on: December 20, 2016

12.4K
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

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

Published on: March 24, 2018

71.2K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Physical Chemistry

Background:

  • Ionic liquids (ILs) are versatile materials with unique properties.
  • Simulating ILs requires computationally intensive methods like Density Functional Theory (DFT).
  • Faster simulation techniques are needed for larger IL systems.

Purpose of the Study:

  • To evaluate the accuracy and efficiency of Density Functional Tight Binding (DFTB) for simulating protic ionic liquids.
  • To assess DFTB's capability in predicting properties of IL ions, clusters, and bulk liquid.
  • To compare DFTB results with established computational methods (DFT, G3B3) and experimental data.

Main Methods:

  • Density Functional Tight Binding (DFTB) simulations.
  • Proton affinity calculations for IL ions.
  • Cluster structure and stability calculations for n-alkyl ammonium nitrate.
  • Periodic boundary condition simulations for bulk IL structure.

Main Results:

  • DFTB proton affinities for IL ions agree within 5-10 kcal/mol of G3B3 values.
  • DFTB accurately predicts structures and thermodynamic stabilities of IL clusters, matching DFT results.
  • DFTB simulations of bulk IL structure show excellent agreement with neutron diffraction data.

Conclusions:

  • DFTB is a computationally efficient and accurate method for simulating ionic liquids.
  • DFTB can reliably predict properties of IL ions, clusters, and bulk structures.
  • This method enables larger-scale simulations of ILs compared to traditional DFT.