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

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Pressure-induced mesoscopic disorder in protic ionic liquids: first computational study.

A Mariani¹, R Caminiti¹, M Campetella¹

¹Department of Chemistry, "La Sapienza" University of Rome, P.le Aldo Moro 5, 00185 Rome, Italy. alessandro.mariani@uniroma1.it ruggero.caminiti@uniroma1.it marco.campetella@uniroma1.it lorenzo.gontrani@uniroma1.it.

Physical Chemistry Chemical Physics : PCCP

|January 5, 2016

Summary

High pressure alters the mesoscopic structure of protic ionic liquids by influencing alkyl chain folding. This molecular dynamics study reveals pressure-induced structural changes in these unique chemical compounds.

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Area of Science:

Physical Chemistry
Materials Science
Chemical Engineering

Background:

Mesoscopic heterogeneity in aprotic ionic liquids is known to be affected by pressure.
This phenomenon is attributed to the folding of long alkyl chains within the liquid structure.

Purpose of the Study:

To investigate the effect of high pressure on the mesoscopic structure of protic ionic liquids.
To determine if alkyl chain folding plays a role in pressure-induced structural changes in protic ionic liquids.

Main Methods:

Classical molecular dynamics simulations were employed.
The study focused on protic ionic liquids with shorter, stiffer alkyl chains compared to aprotic counterparts.

Main Results:

High pressure was observed to significantly affect the mesoscopic structure of the studied protic ionic liquids.
The observed structural changes were found to be related to the folding of the alkyl chains.

Conclusions:

Pressure-induced mesoscopic structural changes occur in protic ionic liquids.
Alkyl chain folding is a key mechanism responsible for these pressure-dependent structural alterations in protic ionic liquids.