文献类型：期刊文献

英文题名：A molecular approach for predicting phase diagrams of ternary aqueous saline solutions

作者：Qiao, Chongzhi[1,2];Zhang, Jie[3,4];Jiang, Peng[1,2];Zhao, Shuangliang[1,2];Song, Xingfu[3];Yu, Jianguo[3]

机构：[1]East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Sch Chem Engn, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai, Peoples R China;[4]Sinopec Shanghai Res Inst Petrochem Technol, State Key Lab Green Chem Engn & Ind Catalysis, Shanghai 201208, Peoples R China

年份：2020

卷号：211

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20194307570859);WOS:【SCI-EXPANDED(收录号:WOS:000498520300007)】；

基金：This work is supported by the National Natural Science Foundation of China (No. U1707602 and 21878078), the 111 Project of China (No. B08021). S.Z. acknowledges the support of Fok Ying Tong Education Foundation (151069).

语种：英文

外文关键词：Aqueous saline solution; Phase diagrams; Solubility; Classical density functional theory; Ternary system

摘要：Phase diagrams of aqueous saline systems constitute the cornerstone for chemical industry of inorganic salts. Although quite a few of theoretical models have been proposed, most of them rely on the empirical parameters that are determined in prior by fitting experimental data. Herein, we propose a new molecular thermodynamic approach for predicting the phase diagrams of aqueous saline solutions. This approach is developed relying on the molecular interaction and the assumption that the ion dissolution in solvent is analogous to gas adsorption. By means of this approach, the phase diagrams of several typical types of ternary aqueous saline solutions are predicted, by combining classical density functional theory with the solubility data of one single salt. The predictions have overall good agreements with the corresponding experimental measurement. The developed approach is simple yet generic, and it can be extended to investigate phase diagrams for multi-salt aqueous solutions and other related systems. (C) 2019 Elsevier Ltd. All rights reserved.