Enterprise Ionic Liquids Database (ILUAM) for Use in Aspen ONE Programs Suite with COSMO-Based Property Methods
Enterprise Ionic Liquids Database (ILUAM) for Use in Aspen ONE Programs Suite with COSMO-Based Property Methods
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DOI：
10.1021/acs.iecr.7b04031
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发表时间：
2018-01
影响因子：
4.2
通讯作者：
V. Ferro;C. Moya;D. Moreno;R. Santiago;J. D. Riva;G. Pedrosa;M. Larriba;Ismael Díaz;J. Palomar
中科院分区：
文献类型：
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作者：
V. Ferro;C. Moya;D. Moreno;R. Santiago;J. D. Riva;G. Pedrosa;M. Larriba;Ismael Díaz;J. Palomar
提出了一个用于Aspen ONE程序的纯离子液体（ILs）企业数据库。该数据库被确定为ILUAM，第一版（ILUAM01）包含由30个阳离子和23个阴离子组成的100个ILs。利用COSMO-RS计算方法和实验粘度数据的信息，在Aspen Properties中引入了IL组分作为伪组分。ILUAM数据库是为了与在Aspen Plus中实现的COSMOSAC属性模型一起使用而创建的，可以在不需要进一步实验数据的情况下评估IL过程性能。进行了一些验证测试，以证明在Aspen Plus属性系统中成功地结合了ILs。然后，根据无限稀释活度系数和相平衡数据，对ILUAM01数据库在涉及ILs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正。纯IL和含常规c的IL混合物的性质描述。
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 c...