Abstract
Attempts are being made to predict multicomponent azeotropic mixtures from the physical property of pure component and compositions of the constituting binary combination pairs. A modified response surface methodology (MRSM) model has been proposed which correlates boiling temperatures of binary, ternary and quaternary mixtures directly with the compositions of vapor and liquid phases. The generalized MRSM-2 models for liquid and vapor phases are proposed as follows: \( T = \mathop \sum \limits_{i = 1}^N T_i X_i + \mathop {\sum \sum A_{ij} }\limits_{i = j}^{N - 1N} X_i X_j + \mathop {\sum \sum B_{ij} }\limits_{i = j}^{N - 1N} X_i X_j \left( {X_i - X_j } \right) + \mathop {\sum \sum C_{ij} }\limits_{i = j}^{N - 1N} X_i X_j \left( {X_i - X_j } \right)^2 \) (for liquid phase) \( T = \mathop \sum \limits_{i = 1}^N T_i Y_i + \mathop {\sum \sum A_{ij} }\limits_{i = j}^{N - 1N} Y_i Y_j + \mathop {\sum \sum B_{ij} }\limits_{i = j}^{N - 1N} Y_i Y_j \left( {Y_i - Y_j } \right) + \mathop {\sum \sum C_{ij} }\limits_{i = j}^{N - 1N} Y_i Y_j \left( {Y_i - Y_j } \right)^2 \) (for vapor phase)
These models require normal boiling point of the pure components, T, and group-group parameters Aij Bij & Cij which can be estimated by the group-group concepts of the constituent components. Therefore, this methodology is applied for the system of three and four components by the computer simulation. No experimental data is required for seeking of composition and temperature of the multicomponent azeotropic mixtures. By means of this methodology, MRSM, it is possible to depict an isothermal line map, temperature contours of the individual phase of the constituting ternaries for each quaternary system. Furthermore, it is possible to predict the azeotropic behaviors, maximum, minimum, saddle or any other type of azeotropic mixtures by examining the graphic contours obtained by computer graphics in the triangular coordinate for ternary and tetrahedron for quaternary. The proposed methodology (MRSM model) has been tested and compared successfully with previously reported azeotropic data in various journals for several ternary and quaternary multicomponent systems. Two azeotropic mixtures are newly found for each of two different quaternary tetrahedrons. The composition, temperature and type of the newly found azeotropes are reported.
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Kim, MG., Ha, DM. & Park, JC. Modified response surface methodology (MRSM) for phase equilibrium-application. Korean J. Chem. Eng. 12, 39–47 (1995). https://doi.org/10.1007/BF02697705
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DOI: https://doi.org/10.1007/BF02697705