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Correlations and Predictions for Viscosity of Binary Liquid Systems: New UNIFAC-VISCO Interaction Parameters for O, N, and S Containing Organic Liquids
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-03-19 , DOI: 10.1021/acs.iecr.0c00335 M. Mehedi Hasan Rocky 1 , Shamim Akhtar 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-03-19 , DOI: 10.1021/acs.iecr.0c00335 M. Mehedi Hasan Rocky 1 , Shamim Akhtar 1
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The present study mainly reports the theoretical estimation of dynamic viscosities, η, and kinematic viscosities, v, for 150 binary liquid systems comprising different categories of organic compounds: alkanes, alcohols, aromatics, ketones, esters, and amines as well as some other typical organics containing O, N, and S atoms: acetonitrile, nitromethane, nitrobenzene, pyridine, 4-methylpyridine, dimethyl sulfoxide, and sulfolane. Computations were performed following two different approaches. The first methodology corresponded to correlative models of Grunberg-Nissan, Hind, Heric, Ausländer, McAllister three-body and four-body equations as well as the Jouyban-Acree model. Fitting capabilities of simple polynomial equations and that of the Jouyban-Acree model for density and viscosity correlations were also tested for different degrees of polynomials. Accuracies of different models were analyzed by comparing values of σ% as well as overall σ% for different categories of binary systems investigated. Correlative models with a higher number of parameters can yield satisfactory results, the quality of correlations being dependent on the symmetry of model equations, molecular interactions, and the number of available data points also. On the other hand, the second methodology belongs to a predictive model: the UNIFAC-VISCO. Applicability of existing αnm parameters in predicting dynamic viscosities of the selected binary mixtures is tested by calculating the respective AAD%. The results for AAD% and OAAD% values suggest that the UNIFAC-VISCO model can yield very good results in predicting both the dynamic and kinematic viscosities of liquid mixtures. Finally, 34 pairs of new group–group interaction parameters, αnm, of the UNIFAC-VISCO model were determined with various amines, acetonitrile, nitromethane, nitrobenzene, pyridine, dimethyl sulfoxide, sulfolane, etc. as one of the components. The availability of these new group interaction parameters would contribute further in extending the range of applicability of the conventional UNIFAC-VISCO model, even to a wider range of multicomponent liquid systems.
中文翻译：
二元液体系统粘度的相关性和预测：含O，N和S的有机液体的新UNIFAC-VISCO相互作用参数
本研究主要报道了动态粘度η和运动粘度v的理论估计。，适用于150种包含不同类别有机化合物的二元液体系统：烷烃，醇，芳烃，酮，酯和胺，以及一些其他包含O，N和S原子的典型有机物：乙腈，硝基甲烷，硝基苯，吡啶，4 -甲基吡啶，二甲基亚砜和环丁砜。按照两种不同的方法进行计算。第一种方法对应于Grunberg-Nissan，Hind，Heric，Ausländer，McAllister三体和四体方程的相关模型以及Jouyban-Acree模型。还针对不同程度的多项式测试了简单多项式方程的拟合能力以及Jouyban-Acree模型的密度和粘度相关性的拟合能力。通过比较不同类别的二元系统的σ％值和整体σ％的值，分析了不同模型的精度。具有更多参数的相关模型可以产生令人满意的结果，相关性的质量取决于模型方程的对称性，分子相互作用以及可用数据点的数量。另一方面，第二种方法属于预测模型：UNIFAC-VISCO。现有α的适用性 UNIFAC-VISCO。现有α的适用性 UNIFAC-VISCO。现有α的适用性通过计算相应的AAD％来测试预测所选二元混合物的动态粘度时的nm参数。AAD％和OAAD％值的结果表明，UNIFAC-VISCO模型可以在预测液体混合物的动态和运动粘度方面产生非常好的结果。最后，34双新基的基团的相互作用参数，α纳米，所述UNIFAC-VISCO模型的与各种胺，乙腈，硝基甲烷，硝基苯，吡啶，二甲亚砜，环丁砜等。作为组分之一进行了测定。这些新的组相互作用参数的可用性将进一步有助于扩展常规UNIFAC-VISCO模型的适用范围，甚至适用于更广泛的多组分液体系统。
更新日期：2020-04-24
中文翻译：
二元液体系统粘度的相关性和预测：含O，N和S的有机液体的新UNIFAC-VISCO相互作用参数
本研究主要报道了动态粘度η和运动粘度v的理论估计。，适用于150种包含不同类别有机化合物的二元液体系统：烷烃，醇，芳烃，酮，酯和胺，以及一些其他包含O，N和S原子的典型有机物：乙腈，硝基甲烷，硝基苯，吡啶，4 -甲基吡啶，二甲基亚砜和环丁砜。按照两种不同的方法进行计算。第一种方法对应于Grunberg-Nissan，Hind，Heric，Ausländer，McAllister三体和四体方程的相关模型以及Jouyban-Acree模型。还针对不同程度的多项式测试了简单多项式方程的拟合能力以及Jouyban-Acree模型的密度和粘度相关性的拟合能力。通过比较不同类别的二元系统的σ％值和整体σ％的值，分析了不同模型的精度。具有更多参数的相关模型可以产生令人满意的结果，相关性的质量取决于模型方程的对称性，分子相互作用以及可用数据点的数量。另一方面，第二种方法属于预测模型：UNIFAC-VISCO。现有α的适用性 UNIFAC-VISCO。现有α的适用性 UNIFAC-VISCO。现有α的适用性通过计算相应的AAD％来测试预测所选二元混合物的动态粘度时的nm参数。AAD％和OAAD％值的结果表明，UNIFAC-VISCO模型可以在预测液体混合物的动态和运动粘度方面产生非常好的结果。最后，34双新基的基团的相互作用参数，α纳米，所述UNIFAC-VISCO模型的与各种胺，乙腈，硝基甲烷，硝基苯，吡啶，二甲亚砜，环丁砜等。作为组分之一进行了测定。这些新的组相互作用参数的可用性将进一步有助于扩展常规UNIFAC-VISCO模型的适用范围，甚至适用于更广泛的多组分液体系统。
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