Effect of ionic composition on thermal properties of energetic ionic liquids

Chihyun Park, Minsu Han, Jinbo Kim, Woojae Lee, Eunkyoung Kim

Research output: Contribution to journalArticle

Abstract

A model to predict the effect of ionic composition on the thermal properties of energetic ionic liquids was developed by quantitative structure-property relationship modeling, which predicted the detonation velocity, pressure, and melting temperature of energetic ionic liquids. A hybrid approach was used to determine the optimal subset of descriptors by combining regression with the genetic algorithm as an optimization method. The model showed the high accuracy, reaching a correlation factor of R 2 as 0.71, 0.73 and 0.68 for the correlation between the calculated detonation velocity, pressure and melting temperature against reported values. It was validated extensively and compared to the Kamlet-Jacobs equation. The effect of ion composition on the thermal properties of energetic ionic liquids could be quantitatively analyzed through the developed model, to give an insight for the design of new energetic ionic liquids.

Original languageEnglish
Article number26
Journalnpj Computational Materials
Volume4
Issue number1
DOIs
Publication statusPublished - 2018 Dec 1

Fingerprint

Ionic Liquid
Ionic Liquids
Thermal Properties
Ionic liquids
Thermodynamic properties
Detonation
Chemical analysis
Melting
Melting point
R Factors
Hybrid Approach
Set theory
Descriptors
Optimization Methods
High Accuracy
Regression
Genetic algorithms
Genetic Algorithm
Model
Ions

All Science Journal Classification (ASJC) codes

  • Modelling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

Park, Chihyun ; Han, Minsu ; Kim, Jinbo ; Lee, Woojae ; Kim, Eunkyoung. / Effect of ionic composition on thermal properties of energetic ionic liquids. In: npj Computational Materials. 2018 ; Vol. 4, No. 1.
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Effect of ionic composition on thermal properties of energetic ionic liquids. / Park, Chihyun; Han, Minsu; Kim, Jinbo; Lee, Woojae; Kim, Eunkyoung.

In: npj Computational Materials, Vol. 4, No. 1, 26, 01.12.2018.

Research output: Contribution to journalArticle

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