用SAFT-HR和PC-SAFT状态方程比较模拟二氧化碳在胺溶液中的溶解度

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2022-11-22 DOI:10.3233/mgc-220064

A. Yazdi, Azam Najafloo, Hossein Sakhaeinia, Amirhossein Saali, V. Pirouzfar

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引用次数: 0

摘要

本文应用PC-SAFT和SAFT-HR状态方程再现了二氧化碳在二乙醇胺水溶液中的溶解度。通过使用这些方程，我们已经能够在350多个实验数据点上模拟二氧化碳在胺水溶液中的溶解度，这些数据点的范围很广，包括胺的摩尔浓度(0.01-0.12)、温度(300 K -478 K)、二氧化碳分压(0.0001 KPa -5473 KPa)和二氧化碳负荷(0.04 -1.1)。基于气泡压力算法的PC-SAFT和SAFT-HR状态方程也对水、二氧化碳和二乙醇胺三元体系进行了建模。二元相互作用参数被设置为零，以显示状态方程再现此类实验数据的真正能力。假设在MATLAB R2019b软件中得到PC-SAFT的建模结果，状态方程与实验数据偏差较小。SAFT-HR和PC-SAFT的总体平均相对偏差分别为45.452%和4.374%，表明PC-SAFT是预测二氧化碳在醇胺水溶液中溶解度数据的稳健状态方程。

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The comparative modeling of solubility of carbon dioxide in amine solutions using SAFT-HR and PC-SAFT equation of state

In this paper, we applied PC-SAFT and SAFT-HR equations of state so as to reproduce the solubility of carbon dioxide in aqueous diethanolamine solution. By using these equations, we have been able to model the solubility of carbon dioxide in aqueous amine solution in more than 350 experimental data points with wide range of amine molar concentration (0.01–0.12), temperature (300 K –478 K), carbon dioxide partial pressure (0.0001 KPa –5473 KPa), and carbon dioxide loading (0.04 –1.1). Ternary systems including water, carbon dioxide and diethanolamine have also been modeled by PC-SAFT and SAFT-HR equations of state based on bubble pressure algorithm. Binary interaction parameters are set to zero to show the genuine capability of equations of state in reproducing such experimental data. Provided modeling results have been obtained from MATLAB R2019b software for PC-SAFT equation of state are less deviated with experimental data. Overall average relative deviation of SAFT-HR and PC-SAFT are 45.452% and 4.374% respectively which show that PC-SAFT is a robust equation of state in predicting the solubility data of carbon dioxide in aqueous alkanolamine solutions.

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来源期刊

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.