S. Tsvetkov et Rp. Stateva, A COMPUTATIONALLY EFFICIENT ALGORITHM FOR SIMULTANEOUS CHEMICAL AND PHASE-EQUILIBRIUM CALCULATIONS, Collection of Czechoslovak Chemical Communications, 62(4), 1997, pp. 558-574
The paper recommends a particularly effective modification of the K-va
lue approach to simultaneous phase and chemical equilibrium. Three exa
mples are presented - the esterification reaction of ethanol with acet
ic acid, the synthesis of methanol, and the butylation of m-xylene. Di
scussed are the reliability and computational efficiency of the new al
gorithm.