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New Method Based on the UNIFAC-VISCO Model for the Estimation of Ionic Liquids Viscosity Using the Experimental Data Recommended by Mathematical Gnostics

机译:基于数学专家推荐的实验数据的基于UNIFAC-VISCO模型的离子液体粘度估算新方法

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The-viscosity of ionic liquids (ILs) has been modeled as a function of temperature and at atmospheric pressure using a new method based on the UNIFAC-VISCO method. This model extends the calculations previously reported by our group (see Zhao et al. J. Chem. Eng. Data 2016, 61, 2160-2169) which used 154 experimental-viscosity data points of 25 ionic liquids for regression of a set of binary interaction parameters and ion Vogel-Fulcher-Tammann (VFT) parameters. Discrepancies in the experimental data of the same IL affect the quality of the correlation and thus the development of the predictive method. In this work, mathematical gnostics was used to analyze the experimental data from different sources and recommend one set of reliable data for each IL. These recommended data (totally 819 data points) for 70 ILs were correlated using this model to obtain an extended set of binary interaction parameters and ion VFT parameters, with a regression accuracy of 1.4%. In addition, 966 experimental viscosity data points for 11 binary mixtures of ILs were collected from literature to establish this model. All the binary data consist of 128 training data points used for the optimization of binary interaction parameters and 838 test data points used for the comparison of the pure evaluated values. The relative average absolute deviation (RAAD) for training and test is 2.9% and 3.9%, respectively.
机译:使用基于UNIFAC-VISCO方法的新方法,已将离子液体(ILs)的粘度建模为温度和大气压的函数。该模型扩展了我们小组先前报告的计算方法(请参见Zhao等人,J。Chem。Eng。Data 2016,61,2160-2169),该计算使用了25种离子液体的154个实验粘度数据点来回归一组二元相互作用参数和离子Vogel-Fulcher-Tammann(VFT)参数。同一IL的实验数据差异会影响相关性的质量,从而影响预测方法的发展。在这项工作中,使用数学诊断学来分析来自不同来源的实验数据,并为每个IL推荐一组可靠的数据。使用该模型将70个IL的这些推荐数据(总共819个数据点)进行关联,以获得扩展的二元相互作用参数和离子VFT参数集,回归精度为1.4%。此外,从文献中收集了11种IL的二元混合物的966个实验粘度数据点,以建立该模型。所有二进制数据都包含用于优化二进制交互参数的128个训练数据点和用于比较纯评估值的838个测试数据点。训练和测试的相对平均绝对偏差(RAAD)分别为2.9%和3.9%。

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