npj Computational Materials

Effect of ionic composition on thermal properties of energetic ionic liquids（离子组成对高能离子液体热性能的影响）
Chihyun Park, Minsu Han, Jinbo Kim, Woojae Lee & Eunkyoung Kim
npj Computational Materials 4:26 (2018)
doi:10.1038/s41524-018-0082-y
Published online:16 May 2018
Abstract| Full Text | PDF OPEN

摘要:本研究采用量化的结构-性能关系建模法，就离子组成对高能离子液体热性能的影响，建立了预测模型，预测了高能离子液体的爆速、压力和熔化温度。将回归与遗传算法结合，用来优化确定描述符的最佳子集。该模型显示了较高的准确性，所计算的爆速、压力和熔化温度与报导值之间的相关因子R2值分别达到0.71、0.73和0.68。本模型不仅得到了大量验证，还与Kamlet-Jacobs方程进行了比较。所开发的模型可为离子组成对高能离子液体热性能的影响做出定量分析，也可为新型高能离子液体的设计提供依据。　　

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 R2 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.

Editorial Summary

IONIC LIQUIDS: Designing explosives（离子液体：设计爆炸物）

高能离子液体材料的爆轰特性只用结构描述符即可作出预测。离子液体是熔点相对较低的离子对，有可能作为推进剂而构建电化学装置。现在，来自韩国延世大学的一个研究小组建立了一个模型，仅需考虑结构相关的描述符，就能预测离子液体的爆轰性质，预测精度高于其他预测方法。带电原子（C+、N+、C-、N-和O-）与所使用的数十种描述符相比，对性质影响最大，而阳离子/阴离子的组合方式似乎对爆速和压力有重要影响。该模型还基于一些吡咯离子的离子组合，计算预测其具有较高的爆轰速度，有潜在的实际应用价值。

The detonation properties of energetic ionic liquid materials can be predicted based only on structural descriptors.Ionic liquids are pairs of ions with relatively low melting points, with potential for building electrochemical devices to being used as propellants. A team from Yonsei University now established a model that can predict, with higher accuracy than other approaches, the detonation properties of ionic liquids taking into account only descriptors related to the structures.Out of the tens of descriptors that were used, the charged atoms (C+, N+, C-, N-, and O-) had the biggest effect on the properties, while the cation/anion combination seemed to affect mostly the detonation velocity and pressure. The model also revealed a few promising combinations based on azole ions with high detonation velocity.