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Ionic Crystal Structures

Ionic Crystal Structures

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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Updated: Feb 22, 2026

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

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

Published on: March 24, 2018

Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.

Benjamin T Nebgen¹, Harsha D Magurudeniya², Kevin W C Kwock²

¹Materials Physics & Applications, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, NM, USA 87545. firestone@lanl.gov bnebgen@lanl.gov and Theoretical Division, Center for Integrated Nanotechnologies, Los Alamos National Laboratory, P.O. Box 1663, Los Alamos, NM, USA 87545.

Faraday Discussions

|September 29, 2017

Summary

This summary is machine-generated.

Molecular dynamics simulations reveal how different anions in ionic liquids affect their nanoscale structures and interactions with water, influencing properties like gelation and ordering.

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Last Updated: Feb 22, 2026

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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

Published on: August 2, 2012

Area of Science:

Physical Chemistry
Materials Science
Computational Chemistry

Background:

Ionic liquids (ILs) are tunable solvents with diverse applications.
Understanding the nanoscale behavior of IL-water mixtures is crucial for their design.
Anion choice significantly impacts IL properties and self-assembly.

Purpose of the Study:

To investigate the influence of chloride, nitrate, and thiocyanate anions on the nanoscale structure of 3-methyl-1-pentylimidazolium ionic liquid aqueous mixtures.
To correlate simulated ionic domain interactions with experimentally observed macroscopic properties.
To elucidate the role of water content in the self-assembly and structural ordering of these ILs.

Main Methods:

Molecular dynamics (MD) simulations using the effective fragment potential (EFP) method.
Analysis of radial distribution functions (RDFs), preferred geometries, and theoretical proton NMR resonances.
Validation against ¹H NMR spectroscopy and small/wide-angle X-ray scattering (SAXS/WAXS) experiments.

Main Results:

Chloride anions promote well-ordered nanostructures and gelation, with anions positioned within the cation's plane.
Thiocyanate anions lead to poorly ordered lamellar structures and resist gelation, with anions located above/below the aromatic ring plane.
Nitrate anions exhibit intermediate behavior, forming variable nanostructures and viscosities dependent on water content.
Simulated anion-cation interactions and water accessibility correlate directly with observed macro/nanoscale characteristics.

Conclusions:

The anion type dictates the self-assembly, ordering, and water interaction in imidazolium-based ionic liquid mixtures.
MD simulations coupled with experimental validation provide detailed insights into structure-property relationships.
Anion positioning relative to the imidazolium cation is a key factor governing the behavior of these IL-water systems.