Fluid Phase Equilibria, Vol.137, No.1-2, 111-119, 1997
A conjugation-based version of the UNIFAC method
A modification of the UNIFAC method is proposed, reducing the set of groups to individual atoms. The effects of the environment of each atom are captured by the conjugation operators in which it participates, based on the ABC property estimation approach. The proposed modified method is applied to the infinite-dilution activity coefficients in binary systems of alkanes, alcohols, amines. and ethers.
Keywords:LIMITING ACTIVITY-COEFFICIENTS;DILUTION ACTIVITY-COEFFICIENTS;STATE GAS-CHROMATOGRAPHY;INFINITE-DILUTION;ORGANIC-COMPOUNDS;LIQUID-CHROMATOGRAPHY;POINT TECHNIQUE;ABC APPROACH;MIXTURES;THERMODYNAMICS