scCO2中固体溶解度相关的半经验模型和三次状态方程:从简单到复杂物质

J. Coelho, R. Filipe, A. Palavra, G. Naydenova, D. Yankov, R. Stateva
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引用次数: 1

摘要

本文研究了三次状态方程(CEoSs)和基于半经验密度的模型在关联食品工业感兴趣的几种固体化合物(即2-丙烯、比辛、β-胡萝卜素和c -四甲基杯[4]间苯二甲酸)在超临界二氧化碳(scCO2)中的溶解度方面的性能。这四种目标溶质的结构复杂性越来越高,在室温或稍高的温度下,通常是纯固体。本文选择了Soave-Kwong-Redlich (SRK)单流体范德瓦尔斯混合规则的ceo作为ceo类别的代表,而基于密度的模型组包括chrasttil模型、Kumar和Johnston模型、Bartle等模型、msamudez - santiago和Teja模型、Garlapati和Madras模型、Nejad等模型和Khansary等模型。所获得的结果表明,最近提倡的基于密度的模型(Garlapati和Madras, Nejad等人和Khansary等人的模型)比其他模型表现更好,其总体平均绝对偏差AARD %分别为6.3%,7.8和7.2%。对于SRK的ceo来说,9.1%的总AARD被认为是令人满意的,因为它可以作为一个可靠的热力学模型来预测任何没有足够实验数据的化合物的溶解度。
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Semi-Empirical Models and Cubic Equations of State for Correlation of Solids Solubility in scCO2: From Simple to Complex Substances
The present paper examines the performance of cubic equations of state (CEoSs) and semi-empirical density-based models in correlating the solubility in supercritical carbon dioxide (scCO2) of several solid compounds of interest to the food industry, namely 2-propenamide, bixin, β-carotene and C-tetramethylcalix[4]resorcinarene. The four target solutes are with increasing structural complexity and, are typically pure solids, at ambient or slightly elevated temperatures. The Soave-Kwong-Redlich (SRK) CEoS with the one-fluid van der Waals mixing rule was chosen as representative of the class of CEoSs, while the group of the density-based models includes Chrastil model, Kumar and Johnston model, Bartle et al. model, Méndez–Santiago and Teja model, Garlapati and Madras model, Nejad et al. model and Khansary et al. model. The results obtained reveal that the more recently advocated density-based models (Garlapati and Madras, Nejad et al. and Khansary et al. models) perform better than the other models with overall average absolute deviations, AARD %, of 6.3, 7.8 and 7.2 %, respectively. The 9.1% overall AARD for the SRK CEoS was considered satisfactory since it can be used as a reliable thermodynamic model to predict the solubility of any compound for which there are no sufficient experimental data available.
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