THERMODYNAMICS AND PHASE EQUILIBRIA IN CARBON DIOXIDE + ALKANOL SYSTEMS FROM STATISTICAL-THERMODYNAMIC THEORY
Advancing the chemical engineering fundamentals
Thermodynamics: Developments with SAFT EOS (T2-1c)
Keywords: phase equilibria, statistical thermodynamics, alkanols, carbon dioxide
By using the data on phase equilibria in the carbon dioxide + methanol, + ethanol, + 1-propanol, and + 2-propanol systems at elevated pressures along isotherms of 30, 50, 60, and 85 oC experimentally determined in our laboratory we have established a rather complete base of consistent data sets covering a range of conditions relevant to both validating the theoretical equation of state models and to direct industrial applications.
The data have been systematically represented by the Peng-Robinson and SAFT (statistical associating fluid theory) equations of state. These classical approaches will be compared with the newly developed theoretical methodology based on using the realistic site-site molecular potential models; based on such models a short range reference is defined for a given type of species which is then described by recently developed simple short-range (primitive) models whose properties are examined against molecular simulation (pseudexperimental) results. Perturbation expansion around the considered referece fluids is then formulated. The potentialities and limitations of the approach shall be discussed.
Partial support by the Grant Agency of the Academy of Sciences of the Czech Republic (Grant No. A400720710) is gratefully acknowledged.
Presented Tuesday 18, 09:45 to 10:05, in session Thermodynamics: Developments with SAFT EOS (T2-1c).
