期刊
JOURNAL OF CHEMICAL AND ENGINEERING DATA
卷 67, 期 3, 页码 689-694出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.1c00829
关键词
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资金
- National Natural Science Foundation of China [21878017]
- Natural Science Fund for Universities and Colleges in Jiangsu Province of China [KK18530]
- Chemcloudcomputing of Beijing University of Chemical Technology
This study experimentally measured the solubility of ammonium benzoate (ABE) in supercritical carbon dioxide (SCCO2) with different cosolvents and correlated the experimental data with four semi-empirical models. In addition, a new interpretation based on molecular interaction calculations was proposed to explain the experimental phenomena.
Using a dynamic method, the experimental solubility of ammonium benzoate (ABE) in supercritical carbon dioxide (SCCO2) with a cosolvent of ethanol, acetone, or ethylene glycol was measured at a temperature of 318 K, a cosolvent mole fraction of 0.02, and a pressure range from 11.0 to 21.0 MPa; under the same pressure conditions, the solubility of ABE in SCCO2 with the ethanol cosolvent was further determined at temperatures of 308, 318, and 328 K and cosolvent molar concentrations of 0.01, 0.02, and 0.04. The experimental data were correlated with four semi-empirical models (Gonzalez, Thakur, Sovova, and Tang) commonly used for supercritical systems with a cosolvent, and satisfactory correlated results were obtained with an average absolute relative deviation value of 6.58% by the Tang model. In addition, to provide a theoretical explanation for the experimental phenomena, a new interpretation from a microcosmic point of view was proposed based on gas-phase density functional theory through the Gaussian 09 approach. The molecular interaction calculation results and experimental observation showed a sustainable agreement.
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