Predicting PC‐SAFT parameters based on COSMO‐RS

• DOI: 10.1002/aic.18330
• Publication Date: 2023-12-14T09:20:59Z
• Authors: Zhengxing Dai; Lei Wang; Zhida Zuo; Jing Fan; Xiaohua Lu; Xiaoyan Ji
• Keywords: COSMO-RS

Abstract To predict the size ( m , σ ) and energy ε parameters of perturbed‐chain statistical associating fluid theory (PC‐SAFT) based on conductor‐like screening model for realistic solvents (COSMO‐RS), in this work, PC‐SAFT 304 substances were reviewed summarized, their COSMO‐RS results linked to predicted, relationships between obtained 3 cases (Case 1: n ‐alkanes, Case 2: category‐specific relationships, 3: generic 138 substances). 2 (including 1) shows lowest average absolute relative deviations (AARDs) 7.63% ), 3.05% 9.05% while provides prediction capacity with AARDs 10.00% 4.05% 13.21% which is better than those developed by others. Finally, new used densities vapor pressures 8 representative compared using original parameters, showing that can be reproduce both pressures.