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Molecular and Ionic Solids

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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.
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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.
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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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Theory of Strong Electrolytes01:23

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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...
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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.
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Development, Characterization, and Evaluation of CAGE-based Ionic Liquid Systems for Transdermal Delivery
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Transferable Coarse-Grained Models for Ionic Liquids.

Yanting Wang1, Shulu Feng1, Gregory A Voth1

  • 1Center for Biophysical Modeling and Simulation, and Department of Chemistry, University of Utah, 315 South 1400 East Room 2020, Salt Lake City, Utah 84112-0850.

Journal of Chemical Theory and Computation
|November 27, 2015
PubMed
Summary
This summary is machine-generated.

The effective force coarse-graining method accurately models ionic liquid structures. This approach enables efficient design and simulation of ionic liquids, revealing spatial heterogeneity as a nanostructural phenomenon.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Chemical Engineering

Background:

  • Ionic liquids (ILs) are versatile materials with tunable properties.
  • Understanding their mesoscopic structure is crucial for applications.
  • Coarse-graining methods offer a way to simulate large-scale IL behavior.

Purpose of the Study:

  • To develop and validate a transferable coarse-grained force field for imidazolium-based nitrate ionic liquids.
  • To investigate the mesoscopic structural properties of these ILs.
  • To assess the significance of finite size effects on IL structural heterogeneity.

Main Methods:

  • Application of the effective force coarse-graining (EF-CG) method.
  • Extension of EF-CG nonbonded forces for varying alkyl side-chain lengths.
  • Large-scale molecular dynamics (MD) simulations.

Main Results:

  • EF-CG force fields demonstrated excellent transferability across different IL systems and temperatures.
  • The method allows for inverse design of ILs at the coarse-grained level.
  • Finite size effects on IL spatial heterogeneity were found to be minimal.

Conclusions:

  • The EF-CG method is suitable for studying mesoscopic properties of imidazolium-based nitrate ILs.
  • Ionic liquid spatial heterogeneity is a nanostructural phenomenon.
  • The developed force fields facilitate efficient simulation and design of ILs.