Boublia Abir, Lemaoui Tarek, Almustafa Ghaiath, Darwish Ahmad S, Benguerba Yacine, Banat Fawzi, AlNashef Inas M
Laboratoire de Physico-Chimie des Hauts Polymères (L PC HP), Département de Génie des Procédés, Faculté de Technologie, Université Ferhat Abbas Sétif-1, Sétif 19000, Algeria.
Department of Process Engineering, Faculty of Technology, Ferhat ABBAS University of Setif, Setif 19000, Algeria.
ACS Omega. 2023 Mar 30;8(14):13177-13191. doi: 10.1021/acsomega.3c00436. eCollection 2023 Apr 11.
One of the most commonly used molecular inputs for ionic liquids and deep eutectic solvents (DESs) in the literature are the critical properties and acentric factors, which can be easily determined using the modified Lydersen-Joback-Reid (LJR) method with Lee-Kesler mixing rules. However, the method used in the literature is generally applicable only to binary mixtures of DESs. Nevertheless, ternary DESs are considered to be more interesting and may provide further tailorability for developing task-specific DESs for particular applications. Therefore, in this work, a new framework for estimating the critical properties and the acentric factor of ternary DESs based on their molecular structures is presented by adjusting the framework reported in the literature with an extended version of the Lee-Kesler mixing rules. The presented framework was applied to a data set consisting of 87 ternary DESs with 334 distinct compositions. For validation, the estimated critical properties and acentric factors were used to predict the densities of the ternary DESs. The results showed excellent agreement between the experimental and calculated data, with an average absolute relative deviation (AARD) of 5.203% for ternary DESs and 5.712% for 260 binary DESs (573 compositions). The developed methodology was incorporated into a user-friendly Excel worksheet for computing the critical properties and acentric factors of any ternary or binary DES, which is provided in the Supporting Information. This work promotes the creation of robust, accessible, and user-friendly models capable of predicting the properties of new ternary DESs based on critical properties, thus saving time and resources.
文献中，离子液体和深共熔溶剂（DESs）最常用的分子输入参数之一是临界性质和偏心因子，使用带有Lee-Kesler混合规则的改进Lydersen-Joback-Reid（LJR）方法可以轻松确定这些参数。然而，文献中使用的方法通常仅适用于DESs的二元混合物。尽管如此，三元DESs被认为更具吸引力，并且可能为开发针对特定应用的任务特定型DESs提供进一步的可定制性。因此，在本工作中，通过用扩展版的Lee-Kesler混合规则调整文献中报道的框架，提出了一种基于分子结构估算三元DESs临界性质和偏心因子的新框架。所提出的框架应用于一个由87种三元DESs和334种不同组成构成的数据集。为了进行验证，使用估算的临界性质和偏心因子来预测三元DESs的密度。结果表明，实验数据与计算数据之间具有出色的一致性，三元DESs的平均绝对相对偏差（AARD）为5.203%，260种二元DESs（573种组成）的平均绝对相对偏差为5.712%。所开发的方法被纳入一个用户友好的Excel工作表中，用于计算任何三元或二元DESs的临界性质和偏心因子，相关内容见补充信息。这项工作推动了能够基于临界性质预测新型三元DESs性质的强大、易用且用户友好的模型的创建，从而节省时间和资源。
