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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >A Novel Approach for Prediction of Sensitivity toward the Electrical Discharge of Quaternary Ammonium‐based Energetic Ionic Liquids or Salts
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A Novel Approach for Prediction of Sensitivity toward the Electrical Discharge of Quaternary Ammonium‐based Energetic Ionic Liquids or Salts

机译：一种新的方法，用于预测朝向季铵的能量离子液体或盐的放电敏感性

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摘要

>Sensitivity toward electrical discharge (electric spark or electrostatic sensitivity) is an important safety parameter for assessment of working with new energetic compounds including ionic molecular energetic materials. This work introduces a novel simple correlation to assess the electrostatic sensitivity of quaternary ammonium‐based energetic ionic liquids or salts, which are based on elemental composition and the structure parameters of specific cations and anions. For 66 ionic molecular systems as a training set, the Root Mean Square Error (RMSE), Mean Absolute Error (MAE), and Maximum of Errors (Max Error) of predictions for the new model are 0.17, 0.15, and 0.31 J, respectively. The reliability of models was also tested for further 21 ionic compounds, which give the values of RMSE, MAE, and Max Error of 0.13, 0.11, and 0.25 J, respectively. Thus, the accuracy of the novel method for prediction of the electrostatic sensitivity of quaternary ammonium‐based energetic ionic liquids or salts is relatively good with respect to high uncertainties in experimental data.
机译：<摘要型=“Main”>

对放电（电火花或静电灵敏度）的灵敏度是评估包括离子分子能量材料的新能量化合物的重要性参数。该工作介绍了一种简单的相关性，以评估季铵基能量离子液体或盐的静电敏感性，基于元素组成和特定阳离子和阴离子的结构参数。对于作为训练集的66个离子分子系统，新模型预测的根均方误差（RMSE），平均绝对误差（MAE）和最大误差（最大误差）分别为0.17,0.15和0.31 j 。还测试了模型的可靠性对于另外的21种离子化合物，其提供了0.13,0.11和0.25 j的RMSE，MAE和最大误差的值。因此，关于预测季铵基能量离子液体或盐的静电敏感性的新方法的准确性对于实验数据的高不确定性相对较好。

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