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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
A computational approach to design energetic ionic liquids.
Hari Ji Singh1, Uttama Mukherjee
1Department of Chemistry, DDU Gorakhpur University, Gorakhpur 273009, India. hjschem50@gmail.com
Journal of Molecular Modeling
|February 9, 2013
Summary
This study theoretically estimates ion-pair properties for energetic materials. Ion pair II exhibits the highest energy, while ion pair IV shows potential as an ionic liquid explosive comparable to TNT.
Area of Science:
- Computational Chemistry
- Materials Science
- Energetic Materials
Background:
- Understanding ion-pair interactions is crucial for designing novel energetic materials.
- Previous research has explored various ionic compounds for their energetic potential.
- The 1-butyl-2,4-dinitro-3-methyl imidazolium cation offers a promising scaffold for energetic ionic materials.
Purpose of the Study:
- To theoretically estimate ion-pair binding energies and energetic properties of four specific ion pairs.
- To investigate the stability, charge transfer, and aromaticity of these ion pairs.
- To evaluate their potential as energetic materials and ionic liquids.
Main Methods:
- Density Functional Theory (DFT) calculations using the B3LYP/6-311+G(d,p) level of theory.
- Counterpoise-corrected binding energy calculations.
- Natural Bond Orbital (NBO) analysis, Electrostatic Potential (ESP) mapping, and Nucleus-Independent Chemical Shift (NICS) studies.
Main Results:
- Ion pair I (nitrate) showed the strongest cation-anion interaction and greatest charge transfer, indicating high stability.
- Ion pair IV (3,5-dinitro-1,2,4-triazolate) exhibited the weakest interaction and significant charge delocalization, suggesting ionic liquid potential.
- Ion pair II (perchlorate) demonstrated the highest detonation velocity (7.5 km s⁻¹) and pressure (23.1 GPa), while ion pair IV showed comparable explosive properties (6.9 km s⁻¹, 19.3 GPa).
Conclusions:
- The studied ion pairs exhibit diverse properties, ranging from stable ionic salts to potential energetic ionic liquids.
- Ion pair II is identified as the most energetic among the four, with significant detonation parameters.
- Ion pair IV presents a promising candidate for an energetic azolium azolate ionic liquid, comparable to conventional explosives like TNT.
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