Eric Mullins, Richard Oldland, Y. A. Liu, Shu Wang, Stanley I. Sandler, Chau-Chyun Chen, Michael Zwolak, and Kevin C. Seavey. Industrial & Engineering...
First-principles prediction of phase equilibria using the PR + COSMOSAC equation of state. Chieh-Ming Hsieh ... COSMO for real solvents. Cory C. Pye , Tom ...
They claim to have removed important thermodynamic inconsisten- cies of the COSMO-RS model. This is true only in a very limited sense. It is important to note ...
Feb 4, 2004 - Improvements of COSMO-SAC for vaporâliquid and liquidâliquid equilibrium predictions. Chieh-Ming Hsieh , Stanley I. Sandler , Shiang-Tai Lin.
Comparison of the a Priori COSMO-RS Models and Group Contribution Methods: ... First-Principles Prediction of VaporâLiquidâLiquid Equilibrium from the ...
Aug 26, 2015 - Brexit reality hits U.K. chemical companies. The U.K.'s pharmaceutical and chemical sectors say they are increasingly concerned about lack of progress... POLICY CONCENTRATES ...
Ogunnaike, B. A. âA Statistical Appreciation of Dynamic Matrix. Control" ... Terrain Followingâ, Joint Automatic Control Conference, San. Francisco, 1980, paper ...
Jul 13, 1987 - Richalet, J. âGeneral Principles of Scenario Predictive Control ... Group-interaction parameters have been determined for 21 different main.
Jul 13, 1987 - *S-G : Staver- man-Guggenheim. F-H = Flory-Huggins. The r and (z/2)q values are assumed to be proportional to the van der Waals volumes ...
Jan 5, 2018 - We introduce a method for the a priori prediction of mass spectra of complex poly(methyl methacrylate)s initiated by photoinitiators featuring multiple cleavage points. The method is based on permutation mathematics using multinomial co
Although the semiempirical models developed in aqueous solutions(1-6) can in .... free energy of solvation for the hypothetically ideal 0.1 MPa gaseous ions being solvated to ..... 0.5 w/w methanol/water mixed solvent systems at all concentrations (0
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
