A new equation for determine the degradation temperature in energetic ionic liquid

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Journal of the Iranian Chemical Society Pub Date : 2024-07-23 DOI:10.1007/s13738-024-03069-9
Dariush Fallah, Mohammad Ali Zarei, Masoud Faal, Rohollah Zarei
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Abstract

The degradation temperature in high-energy materials is vital, and by predicting, it is possible to prevent the dangers of the degradation of high-energy materials and increase their safety. In this study, the degradation temperature of 63 energetic ionic liquids was investigated based on imidazole cation, and a mathematical model was presented to predict the degradation temperature of this class of materials. In this model, 20% of the data were randomly used as test data, and the rest were used as training sets. Correlation prediction (R2) in training and test data was 0.946 and 0.909, respectively. Also, in the internal leave-many-out cross-validation method, the average correlation is 0.953. The average absolute deviation and the root mean square deviation were calculated for both training and test groups. The results showed that the presented model for predicting the degradation temperature in energetic ionic liquids is highly accurate.

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确定高能离子液体降解温度的新方程
高能材料的降解温度至关重要,通过预测可以防止高能材料降解带来的危险,提高其安全性。本研究以咪唑阳离子为基础,对 63 种高能离子液体的降解温度进行了研究,并提出了预测该类材料降解温度的数学模型。在该模型中,20% 的数据被随机用作测试数据,其余数据被用作训练集。训练数据和测试数据的相关预测值(R2)分别为 0.946 和 0.909。此外,在内部留空交叉验证法中,平均相关性为 0.953。计算了训练组和测试组的平均绝对偏差和均方根偏差。结果表明,所提出的预测高能离子液体降解温度的模型具有很高的准确性。
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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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