文献类型：期刊文献

英文题名：A large extension of the modified UNIFAC model for IL–solute systems by combining hybrid activity coefficient databases

作者：Gu, Ruofan[1]; Chen, Jiahui[1]; Cheng, Jie[1]; Chen, Guzhong[2]; Zhou, Teng[3]; Qi, Zhiwen[1]; Zhu, Yi-An[1]; Song, Zhen[1]

机构：[1] State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China; [2] Department of Chemical Engineering, Columbia University, New York, NY, 10027, United States; [3] Sustainable Energy and Environment Thrust, The Hong Kong University of Science and Technology [Guangzhou], Nansha, Guangzhou, 511400, China

年份：2025

卷号：355

外文期刊名：Separation and Purification Technology

收录：EI(收录号：20243817057346)

语种：英文

摘要：Although the modified UNIFAC (mod. UNIFAC) model is well-established for predicting thermodynamic properties of classical organic systems, a comprehensive extension of the mod. UNIFAC model for ionic liquid (IL)–solute systems is still scarce. In this work, a large extension of the mod. UNIFAC model for IL–solute systems is proposed by combining an experimental database and a recommender system (RS)-predicted database of infinite dilution activity coefficient (γ∞). The extensive experimental γ∞ database is first utilized to obtain all the involved interaction parameters between IL and conventional solute main groups. To fill up the absent interaction parameters that cannot be obtained based on experimental γ∞, the RS-predicted database is elaborately retrieved for related γ∞ data, enabling a further model extension by including RS-derived interaction parameters. The predictive performance of the extended mod. UNIFAC-IL is not only analyzed from the regression results but also externally evaluated on a large experimental vapor–liquid equilibrium (VLE) database of binary and ternary IL-involved systems. ? 2024 Elsevier B.V.