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Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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When atoms gain or lose electrons to achieve a more stable electron configuration they form ions. Ionic bonds are electrostatic attractions between ions with opposite charges. Ionic compounds are rigid and brittle when solid and may dissociate into their constituent ions in water. Covalent compounds, by contrast, remain intact unless a chemical reaction breaks them.
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Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids.

Brian Doherty¹, Xiang Zhong¹, Orlando Acevedo¹

¹Department of Chemistry , University of Miami , Coral Gables , Florida 33146 , United States.

The Journal of Physical Chemistry. B

|February 24, 2018

Summary

A new molecular simulation force field, OPLS-VSIL, accurately predicts ionic liquid properties by improving intermolecular interactions and hydrogen bonding. This advancement enhances the reliability of simulations for these important solvents.

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Area of Science:

Computational chemistry
Materials science
Physical chemistry

Background:

Molecular simulations offer insights into ionic liquids (ILs) but face challenges with existing force fields.
Current force fields exhibit poor solvent dynamics, underestimate hydrogen bonding, and misrepresent interactions/organization.

Purpose of the Study:

Develop and validate a novel force field, OPLS-VSIL, for imidazolium-based ionic liquids.
Improve the accuracy of molecular simulations for ILs by addressing shortcomings of previous models.

Main Methods:

Introduced OPLS-VSIL with a novel topology and virtual site for charge offloading.
Utilized free energy of hydration calculations to derive partial charges and nonbonded Lennard-Jones terms.
Validated against ab initio molecular dynamics and experimental data for bulk properties.

Main Results:

OPLS-VSIL accurately predicted bulk IL properties (density, heat of vaporization, viscosity) with low mean absolute errors (3.1-3.4%).
Radial distribution functions closely matched ab initio simulations.
Significant improvements were observed for self-diffusion, heat capacity, and surface tension compared to fixed-charge models.
Accurate reproduction of local interactions like hydrogen bonding and π-π stacking.

Conclusions:

OPLS-VSIL offers a significant improvement over existing force fields for simulating imidazolium-based ILs.
The new model enhances the prediction of both macroscopic properties and microscopic interactions.
This advancement facilitates more reliable molecular simulations of ionic liquids.