An enterprise database of pure ionic liquids (ILs) for its use in the Aspen ONE programs is presented. The database is identified as ILUAM, and the first version (ILUAM01) contains 100 ILs composed of 30 cations and 23 anions. The IL components were introduced in Aspen Properties as pseudocomponents using information from the computational COSMO-RS method and from experimental viscosity data. ILUAM database was created to be used along with the COSMOSAC property model implemented in Aspen Plus, allowing evaluating IL process performance without needing further experimental data. Some validation tests were carried out to demonstrate the successful incorporation of ILs in the Aspen Plus property system. Then, the performance of ILUAM01 database in thermodynamic property predictions of mixtures involving ILs and conventional chemical compounds was revised in terms of activity coefficients at infinite dilution and phase equilibrium data. The property description of pure ILs and IL mixtures with conventional chemical compounds using COSMO-based/Aspen Plus approach was found with the accuracy level required in the conceptual design of new processes. ILUAM database offers the opportunity of performing systematic evaluation of potential industrial applications of ILs and their competitiveness as alternative to conventional solvents.

中文翻译：

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带有基于COSMO的属性方法的Aspen ONE程序套件中使用的企业离子液体数据库（ILUAM）

介绍了在Aspen ONE程序中使用的纯离子液体（IL）企业数据库。该数据库被标识为ILUAM，第一个版本（ILUAM01）包含100个IL，这些IL由30个阳离子和23个阴离子组成。使用来自计算COSMO-RS方法和实验粘度数据的信息，将IL组分作为假组分引入Aspen Properties。创建了ILUAM数据库，以与在Aspen Plus中实现的COSMOSAC属性模型一起使用，从而无需进一步的实验数据即可评估IL过程性能。进行了一些验证测试，以证明IL已成功整合到Aspen Plus物业系统中。然后，根据无限稀释和相平衡数据下的活度系数，对ILUAM01数据库在涉及IL和常规化合物的混合物的热力学性质预测中的性能进行了修订。发现使用基于COSMO / Aspen Plus方法的纯ILs和IL混合物与常规化合物的特性描述，其新工艺的概念设计所需的精确度达到要求。ILUAM数据库提供了对IL的潜在工业应用及其作为传统溶剂替代品的竞争力进行系统评估的机会。发现使用基于COSMO / Aspen Plus方法的纯ILs和IL混合物与常规化合物的特性描述，其新工艺的概念设计所需的精确度达到要求。ILUAM数据库提供了对IL的潜在工业应用及其作为传统溶剂替代品的竞争力进行系统评估的机会。发现使用基于COSMO / Aspen Plus方法的纯ILs和IL混合物与常规化合物的特性描述，其新工艺的概念设计所需的精确度达到要求。ILUAM数据库提供了对IL的潜在工业应用及其作为传统溶剂替代品的竞争力进行系统评估的机会。