用状态方程对离子液体中气体溶解度进行热力学模拟

IF 1 4区工程技术 Q4 CHEMISTRY, APPLIED

Chemical Industry & Chemical Engineering Quarterly Pub Date : 2022-01-01 DOI:10.2298/ciceq220417028c

Lucas Cardoso, Bruno Conceição, M. Paredes, S. Mattedi

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引用次数: 0

摘要

这项工作旨在利用SRK, CPA和PC-SAFT对气体在ILs中的溶解度进行热力学建模。因此，开发了il参数化的例程。利用预测方程和二元相互作用参数的相关性，在Aspen Plus模拟器上对模型进行了验证，并对相平衡数据进行了研究。因此，验证了密度与声速曲线的相关性对修正纯声速曲线的斜率存在局限性。尽管如此，采用4C结合方案的PC-SAFT表现出更好的热物理性质。在相平衡预测方面，对于[EMIM][TfO]， 2B方案的PC-SAFT对CO2的拟合效果较好，而2B方案的CPA对H2S的拟合效果最好。对于[OMIM][NTf2]， 1A方案的PC-SAFT对CO2的处理效果较好，2B方案的CPA对H2S的处理偏差最小。

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Thermodynamic modeling of gas solubility in ionic liquids using equations of state

This work aimed at the thermodynamic modeling of gases solubility in ILs using the SRK, CPA, and PC-SAFT. Wherefore, routines were developed for the parameterization of ILs. Implementations of the ILs were carried out in the Aspen Plus simulator, to evaluate the EoS and explore the phase equilibrium data with the predictive equations and with the correlation of the binary interaction parameter. Hence, it was verified the correlation of the density and speed of sound curves presented limitations to correct the slope of the curves of pure ILs. Nonetheless, PC-SAFT with the 4C associative scheme demonstrated a better fit for the thermophysical properties. As for the prediction of phase equilibrium, for the [EMIM][TfO], the PC-SAFT with the 2B scheme showed a better fit with CO2, while the CPA with the 2B scheme presented the best result for the H2S. For [OMIM][NTf2], PC-SAFT with 1A scheme showed better results with CO2, and CPA with 2B scheme showed the lowest deviation with H2S.

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来源期刊

Chemical Industry & Chemical Engineering Quarterly CHEMISTRY, APPLIED-ENGINEERING, CHEMICAL

CiteScore

2.10

自引率

0.00%

发文量

审稿时长

3.3 months

期刊介绍： The Journal invites contributions to the following two main areas: • Applied Chemistry dealing with the application of basic chemical sciences to industry • Chemical Engineering dealing with the chemical and biochemical conversion of raw materials into different products as well as the design and operation of plants and equipment. The Journal welcomes contributions focused on: Chemical and Biochemical Engineering [...] Process Systems Engineering[...] Environmental Chemical and Process Engineering[...] Materials Synthesis and Processing[...] Food and Bioproducts Processing[...] Process Technology[...]