1322
Ind. Eng. Chem. Res. 2004, 43, 1322
ADDITIONS AND CORRECTIONS Volume 41, Number 5 A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model. Shiang-Tai Lin and Stanley I. Sandler* Page 903. Equation 15 should read as follows:
∑n σn*
rn2reff2
rn2 + reff2
σm )
∑n
rn2reff2
rn2 + reff2
(
dmn2
exp -c rn2 + reff2
(
dmn2
exp -c rn2 + reff2
)
)
(15)
This additional constant c was inadvertently set to 3.57 in our work as a result of a confusion of the units for the screening charge coordinates rn (from Bohr to angstroms) in the DMol output file. The effect of this parameter is an increase of the effective segment correlation length from dmn to c1/2dmn. The accuracy of the COSMOS-SAC model can be further improved by optimization of the parameter c. We thank Dr. Andreas Klamt, the originator of the COSMO-RS model, for pointing out the units problem to us. IE0308689 10.1021/ie0308689 Published on Web 02/04/2004
