Abstract
In this work, spot-density gradient theory (DGT), with an approximate density profile in the vapor–liquid interfacial phase, was combined with ePC-soft-statistical associating fluid theory (SAFT) to describe the interfacial properties of binary mixtures. The developed model, which is termed as spot-DGT-ePC-SAFT, was first used for the mixtures containing common substances (e.g., alkane, benzene, CO2) to verify the model and compare the model performance with the rigorous DGT models. It shows that the surface tensions predicted with spot-DGT-ePC-SAFT are almost the same as those with the rigorous DGT, while spot-DGT costs much less calculation time. The developed spot-DGT-ePC-SAFT was further extended to ionic liquid (IL)–IL and IL–CO2 systems. Again, the predicted surface tensions agree well with the experimental data, indicating the reliability of the developed model for the IL-based systems.
Highlights
Global warming is primarily caused by CO2 emissions and widely recognized as the biggest global issue facing human beings
As pointed out by Liang et al.,[51] the position variable z was formally eliminated in eq 17, indicating that it may be possible to use the approximate density profile to represent the optimal one in calculating the surface tension
The developed spot-density gradient theory (DGT)-ePC-statistical associating fluid theory (SAFT) was first applied to model the interfacial properties of mixtures with common substance for checking the reliability of the spot-DGTePC-SAFT model by comparing with the results of the full DGT-ePC-SAFT model
Summary
Global warming is primarily caused by CO2 emissions and widely recognized as the biggest global issue facing human beings. The linear-DGT obviously cannot predict the surface adsorption reliably, as the density profile for the component with the lowest intrinsic free energy has a peak.[44] In addition, spot-DGT is consistent with the full DGT for the pure system, indicating that the influence parameter adjusted from the pure substance in the full DGT can be directly used in the spot-DGT model for the mixtures All of these make spot-DGT preferable, especially when extending our previous work to the IL-based mixtures. The model was further extended to the IL−IL and IL−CO2 systems, and the experimental surface tensions were used for verifying the model performance
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