I'm need to select a property method for estimation physical property of above mentioned components that involved in a chemical process at high temperature and moderate pressure.
in the most parts of process, mixtures present in gas phase, but in the some separation units of the process, liquid phase is appeared.
Do you mean to determine the properties of the mixture at each stage of the simulated process? Only the physical-chemical properties databases with approximation and interpolation procedures can help here. Regards,
It is usually very easy to change property methods to see how much it matters. If the results are all similar the property method doesn't matter if one or more method gives a different result you may nee to do a little bit of digging to see which method is recommended for your particular system. I typically use Peng-Robinson, Lee-Kessler, Chao Seder or RKJZ for this type of system
The parameters of the molecuels can be obtained with antechamber in AMBER (RESP for charges and gaff for other parameters).
Dear Experts
I've used from Peng-Robinson equation of state, at the basis of non-polarity of majority of the components, but my doubt is about present of MEOH and water. I think in the some separation parts that involved this components, results are strange !.
I've heared there is some Recommendations for the Selection of the Appropriate Thermodynamics Package such Eric Carlson. have you information about it ?
NTRL or Uniquac if you have two liquid phases. Be ware these both can make mistakes of a continuous function near a discontinuous physical process. Remedy is to break the problem in parts and apply different property sets and parameters to different sections. Example is NRTL with distillation and a decanter after the total condenser. If the distillation is accurate, then the decanter will probably not be correct on volume split with the same property set. Remedy is put decanter in a separate section and apply a different property set modified to be accurate with the decanter.
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