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Solubility of Isobutane in H2SO4 by the COSMO-RS Model and Mechanisms for Additives to Enhance the H2SO4 Performance
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2022-01-14 , DOI: 10.1021/acs.iecr.1c04202 Yichuan Wang 1 , Yangyang Xin 1 , Fei Gao 2 , Siqi Jiang 3 , Mengchen Li 2 , Shuai Zhang 1 , Yufeng Hu 1 , Zhichang Liu 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2022-01-14 , DOI: 10.1021/acs.iecr.1c04202 Yichuan Wang 1 , Yangyang Xin 1 , Fei Gao 2 , Siqi Jiang 3 , Mengchen Li 2 , Shuai Zhang 1 , Yufeng Hu 1 , Zhichang Liu 1
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A method for the prediction of isobutane solubility in H2SO4 was developed based on the COSMO-RS model and applied to predict the isobutane solubilities and isobutane–olefin ratios (I/O) in (H2SO4 + additives) and [H2SO4 + ASO (acid-soluble oil) compounds]. The results were used to investigate the mechanisms by which the additives increase the C8 selectivity of the isobutane alkylation. The principal finding is that all the additives considered enhance the C8 selectivity by increasing the I/O value, rather than the isobutane solubility, which presents a challenge to the common belief that the additives promote the C8 selectivity by increasing the isobutane solubility in H2SO4. Typical ASO monocyclic compounds increase the isobutane solubility and the I/O value in the acid phase, indicating that these compounds can enhance the performance of the H2SO4 catalyst. The results can be used to optimize the isobutane alkylation process and to design and develop innovative additives for the isobutane alkylation.
中文翻译：
COSMO-RS 模型对异丁烷在 H2SO4 中的溶解度及添加剂提高 H2SO4 性能的机制
基于 COSMO-RS 模型开发了一种预测异丁烷在 H 2 SO 4中溶解度的方法，并应用于预测（H 2 SO 4 + 添加剂）和 [...] H 2 SO 4 + ASO（酸溶油）化合物]。该结果用于研究添加剂提高异丁烷烷基化 C8 选择性的机制。主要发现是，所有考虑的添加剂都是通过增加 I/O 值而不是异丁烷溶解度来提高 C8 选择性，这对添加剂通过提高异丁烷在 H 中的溶解度来提高 C8 选择性的普遍看法提出了挑战。2 SO 4。典型的ASO单环化合物增加了异丁烷在酸相中的溶解度和I/O值，表明这些化合物可以提高H 2 SO 4催化剂的性能。结果可用于优化异丁烷烷基化过程，并设计和开发用于异丁烷烷基化的创新添加剂。
更新日期：2022-01-26
中文翻译：
COSMO-RS 模型对异丁烷在 H2SO4 中的溶解度及添加剂提高 H2SO4 性能的机制
基于 COSMO-RS 模型开发了一种预测异丁烷在 H 2 SO 4中溶解度的方法，并应用于预测（H 2 SO 4 + 添加剂）和 [...] H 2 SO 4 + ASO（酸溶油）化合物]。该结果用于研究添加剂提高异丁烷烷基化 C8 选择性的机制。主要发现是，所有考虑的添加剂都是通过增加 I/O 值而不是异丁烷溶解度来提高 C8 选择性，这对添加剂通过提高异丁烷在 H 中的溶解度来提高 C8 选择性的普遍看法提出了挑战。2 SO 4。典型的ASO单环化合物增加了异丁烷在酸相中的溶解度和I/O值，表明这些化合物可以提高H 2 SO 4催化剂的性能。结果可用于优化异丁烷烷基化过程，并设计和开发用于异丁烷烷基化的创新添加剂。
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