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Viscosity model of deep eutectic solvents from group contribution method
AIChE Journal ( IF 3.5 ) Pub Date : 2022-05-05 , DOI: 10.1002/aic.17744
Liu‐Ying Yu 1, 2 , Xiao‐Jing Hou 1, 2 , Gao‐Peng Ren 1 , Ke‐Jun Wu 1, 2, 3 , Chao‐Hong He 1, 2
Affiliation  

Deep eutectic solvents (DESs), a novel category of sustainable solvents, are expected to achieve the design of the chemical processes without utilizing or generating harmful chemicals. In this work, based on the mathematical model inspired by the transition state theory, the group contribution method is used to accurately predict the viscosity of DESs. The model is constrained by Eyring rate theory and hard sphere free volume theory. A dataset of 2229 experimental viscosity data points of 183 DESs from literature is used to determine the model parameters and subsequently verify the model. The rules introduced by this model are simple and easy to follow. The results show that the proposed model is capable to predict the viscosity of DESs with very high accuracy, using only temperature and composition as inputs. The average absolute relative deviations (AARDs) of the model are 8.12% and 8.64% over the training and test sets, respectively, and the maximum ARD is 34.63%. Therefore, the as-proposed model can be considered a highly reliable tool for predicting the viscosity of DESs when experimental data are absent. It will provide useful guidance for the synthesis of DESs with specific viscosity to meet different application requirements and promote their industrial-scale implementation.

中文翻译:

基于群贡献法的深共晶溶剂粘度模型

深共熔溶剂 (DES) 是一种新型的可持续溶剂,有望在不使用或产生有害化学物质的情况下实现化学过程的设计。在这项工作中,基于受过渡态理论启发的数学模型,使用群贡献法来准确预测 DESs 的粘度。该模型受艾林率理论和硬球自由体积理论的约束。来自文献的 183 个 DES 的 2229 个实验粘度数据点的数据集用于确定模型参数并随后验证模型。该模型引入的规则简单易行。结果表明,所提出的模型能够以非常高的精度预测 DES 的粘度,仅使用温度和成分作为输入。该模型在训练集和测试集上的平均绝对相对偏差(AARDs)分别为 8.12% 和 8.64%,最大 ARD 为 34.63%。因此,所提出的模型可以被认为是在没有实验数据时预测 DES 粘度的高度可靠的工具。它将为特定粘度的DESs的合成提供有益的指导,以满足不同的应用需求并促进其工业规模实施。
更新日期:2022-05-05
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