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Ionic Bonding and Electron Transfer02:48

Ionic Bonding and Electron Transfer

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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Predicting Molecular Geometry02:27

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Trends in Lattice Energy: Ion Size and Charge02:54

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Updated: Jun 11, 2025

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

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Structure and transport properties of LiTFSI-based deep eutectic electrolytes from machine-learned interatomic

Omid Shayestehpour1, Stefan Zahn1

  • 1Leibniz Institute of Surface Engineering, 04318 Leipzig, Germany.

The Journal of Chemical Physics
|October 1, 2024
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Summary

Deep eutectic solvents show promise as electrolytes. Molecular dynamics simulations reveal distinct lithium-ion transport mechanisms in LiTFSI-based mixtures, differing from classical force field predictions.

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Deep eutectic solvents (DES) are gaining traction as cost-effective alternatives to ionic liquids for electrochemical applications.
  • Their unique properties make them suitable for use as liquid electrolytes.
  • Understanding ion transport in DES is crucial for optimizing their performance.

Purpose of the Study:

  • To investigate the structural and dynamic properties of deep eutectic electrolytes based on lithium bis(trifluoromethanesulfonyl)imide (LiTFSI).
  • To compare the accuracy of local equivariant neural network potentials with classical force fields for DES simulations.
  • To elucidate the mechanisms of lithium-ion transport in different LiTFSI-based DES.

Main Methods:

  • Utilized molecular dynamics (MD) simulations with a local equivariant neural network interatomic potential model.
  • Performed large-scale MD simulations with first-principles accuracy.
  • Analyzed ion-ion interactions, Li+-amide interactions, cationic transport numbers, and ionic conductivity.

Main Results:

  • Classical force fields inaccurately characterize ion-ion interactions in DES.
  • Observed close contacts between lithium ions bridged by amide oxygen atoms.
  • Identified distinct Li+ transport mechanisms (structural, vehicular, solvent-exchange) in LiTFSI:urea, LiTFSI:N-methylacetamide, and LiTFSI:acetamide systems.

Conclusions:

  • Equivariant neural network potentials enable accurate, large-scale MD simulations of DES.
  • Li+ transport mechanisms in DES are complex and depend on the specific amide co-former.
  • Findings provide insights into designing advanced electrolytes for electrochemical devices.