universal liquid mixture models for vle and lle in hexane butanol water ststem
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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

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

objective
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.

back ground
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

liquid state models

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

slide5

Liquid State Models

UNIQUAC:

LSG:

Here,surface fraction,

volume fraction,

interaction parameter,

slide6

Liquid State Models

NRTL:

Here, interacton parameter, and ,

GEM-RS:

slide7

25 C Data Collection(Pure Component Data)

**average of values marked with * which is our final value

slide8

25 C Data Collection(Binary Data)

** average of values marked with * which is our final value

slide11

25 C Results

(Variation of experimental and calculated γ’s of Hexane-Butanol)

slide12

25 C Results

(Variation of experimental and calculated γ’s of Hexane-Butanol)

slide13

25 C Results

(Evaluation of 3rd parameter of three parameter models)

13

slide14

25 C Results

(Selecting appropriate 3rd parameter of NRTL for Hexane-Water)

slide15

25 C Results

(Selecting appropriate 3rd parameter of NRTL for Hexane-Water)

slide16

25 C Results

(Selecting appropriate 3rd parameter of GEM-RS for Hexane-Water)

slide17

25 C Results

(Overall results by NRTL)

slide18

25 C Results

(Overall results by GEM-RS)

slide19

25 C Results

(Ternary data)

slide20

25 C Results

(Ternary data)

slide21

25 C Results

(Ternary data)

slide22

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.
single set of parameters for a wide temperature range 0 100 c
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:

single set of parameters for a wide temperature range 0 100 c data selection
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,

conclusion
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
future suggestions
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
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