1 reply to this topic

[tdeb]

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Edited by tdeb, 13 August 2020 - 12:39 PM.

[MrShorty]

So your simulator does not include the option of using UNIFAC directly? The groups involved in those compounds (hydrocarbon, carboxylic acid, alcohol, and water groups) have long been part of UNIFAC, so I would expect a preprogrammed UNIFAC option in your simulator to already have all of the group interaction parameters needed for that system, but that doesn't mean much if your simulator does not include the option to use UNIFAC to calculate activity coefficients.

 

If your simulator does not include a UNIFAC option, perhaps you could calculate enough activity coefficients outside of your simulator using your favorite UNIFAC calculator. Then "fit" those activity coefficients to the NRTL or UNIQUAC equations to get binary interaction parameters for those models based on the activity coefficients calculated using UNIFAC.