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UNIVERSAL LIQUID MIXTURE MODELS FOR VLE AND LLE IN HEXANE-BUTANOL-WATER STSTEM

UNIVERSAL LIQUID MIXTURE MODELS FOR VLE AND LLE IN HEXANE-BUTANOL-WATER STSTEM. Wahid Islam Department of Chemical Engineering, North Carolina A&T State University MS Thesis Defense 06/26/09 607, McNair Conference Room Committee Members: Dr. Vinayak Kabadi

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UNIVERSAL LIQUID MIXTURE MODELS FOR VLE AND LLE IN HEXANE-BUTANOL-WATER STSTEM

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  1. UNIVERSAL LIQUID MIXTURE MODELS FOR VLE AND LLE IN HEXANE-BUTANOL-WATER STSTEM Wahid Islam Department of Chemical Engineering, North Carolina A&T State University MS Thesis Defense 06/26/09 607, McNair Conference Room Committee Members: Dr. Vinayak Kabadi Dr. Shamsuddin Ilias Major Professor: Dr. Vinayak Kabadi Dr. John Kizito

  2. Objective The main objective is to get a single set of parameters of a universal liquid mixture model for Hexane-Butanol-Water system by which all kinds of binary phase equilibrium data(Mutual Solubility, VLE, γ∞) and ternary LLE data for a wide concentration range can be calculated within reasonable error.

  3. Back Ground A number of ternary systems have been investigated from literature. There are some very non ideal systems for which finite data and infinite dilution distribution coefficient can not be measured simultaneously by UNIQUAC model. This model show order of magnitude difference between experimental and calculated Dsw for these systems. Example of these systems are

  4. Liquid State Models Two parameter models: UNIQUAC LSG(Local Surface Guggenheim) Wilson Van Laar and so on Three parameter models: NRTL GEM-RS GEM-QC

  5. Liquid State Models UNIQUAC: LSG: Here,surface fraction, volume fraction, interaction parameter,

  6. Liquid State Models NRTL: Here, interacton parameter, and , GEM-RS:

  7. 25 C Data Collection(Pure Component Data) **average of values marked with * which is our final value

  8. 25 C Data Collection(Binary Data) ** average of values marked with * which is our final value

  9. 25 C Results(Overall results by UNIQUAC)

  10. 25 C Results(Overall results by LSG)

  11. 25 C Results (Variation of experimental and calculated γ’s of Hexane-Butanol)

  12. 25 C Results (Variation of experimental and calculated γ’s of Hexane-Butanol)

  13. 25 C Results (Evaluation of 3rd parameter of three parameter models) 13

  14. 25 C Results (Selecting appropriate 3rd parameter of NRTL for Hexane-Water)

  15. 25 C Results (Selecting appropriate 3rd parameter of NRTL for Hexane-Water)

  16. 25 C Results (Selecting appropriate 3rd parameter of GEM-RS for Hexane-Water)

  17. 25 C Results (Overall results by NRTL)

  18. 25 C Results (Overall results by GEM-RS)

  19. 25 C Results (Ternary data)

  20. 25 C Results (Ternary data)

  21. 25 C Results (Ternary data)

  22. 25 C Results (Conclusion) • Hexane-Butanol pair was the main problem for fitting data as its x-γ show steep function • Two parameter models can not fit this steep function but three parameter models can represent that • Regression has to be done using all kinds of possible data • 3rd parameter has to be regressed independently • Selecting appropriate 3rd parameter of three parameter model for immiscible pair (Hexane-water) is very important since only a fixed α or λ of NRTL and GEM-RS will predict ternary data well.

  23. Single set of parameters for a wide temperature range 0-100 C Parameters of 25 C have been taken as reference parameters. Temperature dependent functions of interaction parameters are as follows:

  24. Single set of parameters for a wide temperature range 0-100 C (Data Selection) All kinds of phase equilibrium data(solubility, γ∞, VLE) , excess enthalpy(HE ) data have been collected from as many sources as possible. HE data have been used because,

  25. Single set of parameters for a wide temperature range 0-100 C(Best Parameters)

  26. Single set of parameters for a wide temperature range 0-100 C (Results)

  27. Single set of parameters for a wide temperature range 0-100 (Results)

  28. Single set of parameters for a wide temperature range 0-100 (Results)

  29. Conclusion NRTL/GEM-RS(three parameter models) are the universal model for Hexane-Butanol-Water system because these models can, • fit the data for Hexane-Butanol pair which show sharp x-γ change • predict all kinds of binary phase equilibrium data • represent ternary data from very dilute region to finite concentration simultaneously • calculate Dsw correctly

  30. Future suggestions • Checking our procedures with more non-ideal systems like Hexane-PA-Water, CCl4 -PA-Water and so on • Extension of our methods to quaternary systems

  31. Thank you

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