Group Contribution Method for Evaluation of Volumetric Properties of Ionic Liquids Using Experimental Data Recommended by Mathematical Gnostics
Group Contribution Method for Evaluation of Volumetric Properties of Ionic Liquids Using Experimental Data Recommended by Mathematical Gnostics
复制标题
使用数学诺斯替教推荐的实验数据评估离子液体体积性质的群贡献法
DOI：
10.1021/acs.iecr.7b00753
复制
发表时间：
2017
影响因子：
4.2
通讯作者：
Zhao N
中科院分区：
文献类型：
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作者：
Zhao N
81种不同的离子液体（IL）的体积性质已经使用我们的小组先前报道的基团贡献方法的扩展版本（Jacquemin等人，J. Chem. Eng. Data 2008，53，716-726）被建模为温度和压力的函数。在使用该模型关联从文献中收集的数据之前，使用数学诺斯替（mathematical gnostics）来严格分析实验密度数据集作为温度（217-473 K）和压力（0.1-207 MPa）的函数，然后能够为每个IL推荐一个数据集。此外，建议的密度数据集，然后拟合作为温度和压力的函数，使用一系列的数学方程在文献中报道。这些拟合方程，然后通过计算的力学系数与文献中报道的有限的直接测量的实验数据的比较进行评估。在这些推荐的数据集，5399密度数据点为54个不同的离子液体，然后被用来作为训练数据集，以确定温度和压力的依赖性上的有效摩尔体积的31种不同的阳离子和24种不同的阴离子。然后，2522个密度数据点的27个其他离子液体被用作测试数据集，以确定该方法的准确性。根据这种分析，在本文研究的整个温度和压力范围内，观察到计算值和推荐的文献数据之间的良好一致性，如由每个体积性质的总体相对平均绝对偏差（RAAD）所述，其在纯离子液体的密度和等压热膨胀系数的情况下分别低于0.31%和3.5%。最后，该模型进一步评估与文献中报道的其他方法的情况下，作为一个函数的温度在大气压下的两个离子液体的二元混合物的密度的评价。该分析表明，即使在RAAD低于0.25%的离子液体混合物的情况下，所提出的方法也显示出良好的评估密度的能力。
The volumetric properties of 81 different ionic liquids (ILs) have been modeled as a function of temperature and pressure using an extended version of the group contribution method previously reported by our group (Jacquemin et al.J. Chem. Eng. Data2008,53, 716–726). Prior to correlating collected data from the literature using this model, the mathematical gnostics was used to critically analyze experimental density data sets as a function of temperature (from 217–473 K) and pressure (from 0.1–207 MPa) to be then able to recommend one data set for each IL. In addition, recommended density data sets were then fitted as a function of temperature and pressure using a series of mathematical equations reported in the literature. These fitting equations were then assessed through the comparison of the calculated mechanical coefficients with the limited directly measured experimental data reported in the literature. Among these recommended data sets, 5399 density data points for 54 different ILs were then used as the training data set to determine the temperature and pressure dependences on the effective molar volume of 31 different cations and 24 different anions. Then 2522 density data points for 27 other ILs were used as a test data set to determine the accuracy of this method. In light of this analysis, excellent agreement was observed between calculated and recommended literature data within the whole temperature and pressure ranges investigated herein as stated by the overall relative average absolute deviation (RAAD) for each volumetric property, which was lower than 0.31% and 3.5% in the case of the density and isobaric thermal expansion coefficient of pure ILs, respectively. Finally, this model was further assessed with other methods reported in the literature in the case of the evaluation of the density of binary mixtures of two ILs as a function of temperature at atmospheric pressure. This analysis demonstrates that the proposed method shows a good ability to evaluate the density even in the case of mixture of ILs with a RAAD lower than 0.25%.