Activity coefficients by UNIFAC

See the UNIFAC grouplist examples in the gammaModels folder.

unifacCaller - example of how to call the routines.
unifacSetUp.m - called once to set calculate pure properties.
../unifac.m - used to calculate activities once unifacSetUpLLE.m has been run once.
unifacAij.mat - parameter databases. Use 'Load unifacAij.mat' to view in Workspace.

ver 1.01 4/21/13 CH2=CH was incorrectly listed as CH3=CH.
Both aldehyde and the CH ether were listed as CHO.
The CH ether was changed to CH-O.
'ACRYLONITRILE' was listed as 'ACRYLONITRIL'.
'ClCC' was listed as 'CLCC'.
'Cl' in main groups 21-25 were all listed as 'CL'.
'Br' was listed as 'BR'
'ClCC' was listed as 'CLCC'
'Si' was listed as 'SI' for all of main group 42 aand 43.
'FURFURAL' was listed as 'Furfural'
'Cl' was listed as 'CL' on main group 45 and subgroups.
'CON' acetamide group was titled incorrectly in unifacAij.


 