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Exercise 2 . How to chose the best property prediction method for simulation ?. Importance of Selecting the Appropriate Prediction Method. Correct predictions of the physical properties of the mixture as a function of temperature and pressure.

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exercise 2

Exercise 2

How to chose the best property prediction method for simulation ?

054402 Design & Analysis II

importance of selecting the appropriate prediction method
Importance of Selecting the Appropriate Prediction Method
  • Correct predictions of the physical properties of the mixture as a function of temperature and pressure.
  • Each method is suitable only for particular types of components and limited to certain operating conditions.
  • Choosing the wrong method may lead to incorrect simulation results.
  • Particularly important for reliable computations associated with separation operations (distillation, LL extraction, etc.).

054402 Design & Analysis II

principle steps in selecting the appropriate thermodynamics package
Principle Steps in Selecting the Appropriate Thermodynamics Package

Choosing the most suitable model/thermo method.

Comparing the obtained predictions with data from the literature.

Adding estimates for components that not available in the chosen thermo package. Can they be neglected?

Generation of lab data if necessary to check the thermo model.

054402 Design & Analysis II

sources of information
Sources of Information
  • Publications and professional literature that deal with the process in question or with the components that participate in the process.
  • Simulator reference manual (HELP).
  • DATABANKS
  • Rules of thumb.

054402 Design & Analysis II

issues in selection of the appropriate thermodynamics package
Issues in Selection of the Appropriate Thermodynamics Package
  • Nature of mixture (e.g., hydrocarbon, polar, electrolyte, etc.)
  • Pressure and temperature range
  • Availability of data.

054402 Design & Analysis II

recommendations for the selection of the appropriate thermodynamics package
Recommendations for the Selection of the Appropriate Thermodynamics Package

Eric Carlson, “Don’t gamble with physical properties for simulations,” Chem. Eng. Prog. October 1996, 35-46

Prof J.D. (Bob) Seader, University of Utah

Hyprotech Recommendations

054402 Design & Analysis II

eric carlson s recommendations

Non-electrolyte

Polar

Electrolyte

Real

All

Non-polar

Pseudo & Real

Vacuum

Eric Carlson’s Recommendations

Figure 1

See Figure 2

E?

Electrolyte NRTL

Or Pizer

Peng-Robinson,

Redlich-Kwong-Soave,

Lee-Kesler-Plocker

R?

Chao-Seader,

Grayson-Streed or

Braun K-10

Polarity

Real or

pseudocomponents

P?

R?

P?

Pressure

Braun K-10 or ideal

E?

Electrolytes

054402 Design & Analysis II

slide8

Yes

NRTL, UNIQUAC

and their variances

Yes

P < 10 bar

No

(See also

Figure 3)

Yes

No

Polar

Non-electrolytes

No

Yes

P > 10 bar

No

Figure 2

LL?

WILSON, NRTL,

UNIQUAC and

their variances

ij?

UNIFAC LLE

P?

LL?

UNIFAC and its

extensions

Schwartentruber-Renon

PR or SRK with WS

PR or SRK with MHV2

LL?

Liquid/Liquid

ij?

P?

Pressure

PSRK

PR or SRK with MHV2

ij?

Interaction Parameters

Available

054402 Design & Analysis II

slide9

Hexamers

Yes

Dimers

Wilson

NRTL

UNIQUAC

UNIFAC

No

Wilson, NRTL, UNIQUAC,

or UNIFAC with special EOS

for Hexamers

Figure 3

DP?

Wilson, NRTL, UNIQUAC,

UNIFAC with Hayden O’Connell

or Northnagel EOS

VAP?

Wilson, NRTL,

UNIQUAC, or UNIFAC*

with ideal Gas or RK EOS

VAP?

Vapor Phase Association

UNIFAC* and its Extensions

DP?

Degrees of Polymerizatiom

054402 Design & Analysis II

bob seader s recommendations
Bob Seader’s Recommendations

054402 Design & Analysis II

bob seader s recommendations11

Yes

Yes

No

Yes

Yes

No

No

Yes

No

No

Bob Seader’s Recommendations

Figure 4

PSRK

HC?

Hydrocarbons

PC?

LG?

Light gases

E?

Electrolyte

See Figure 5

LG?

PC?

Organic Polar

Compound

See Figure 6

PC?

HC?

See Figure 5

Modified NRTL

E?

Special: e.g., Sour Water (NH3, CO2, H2S, H2O)

Aqueous amine solution with CO2 and H2S

054402 Design & Analysis II

figure 5

Critical

Cryogenic

Narrow or

wide

Non-Critical

HC and/ or LG

Non- Cryogenic

Very wide

Figure 5

PR

P?

PR, BWRS

T?

BP?

SRK, PR

BP?

Boiling point range

of compound

LKP

T?

Temperature region

P?

Pressure region

054402 Design & Analysis II

figure 6

Yes

Available

No

PC with HC

Not Available

Figure 6

NRTL, UNIQUAC

PPS?

BIP?

Wilson

BIP?

Binary Interaction

Parameters

UNIFAC

PPS?

Possible Phase

Splitting

054402 Design & Analysis II

hyprotech recommendations
Hyprotech Recommendations

054402 Design & Analysis II

example
Example
  • Find the best thermodynamic package for 1-Propanol , H2O mixture.

Eric Carlson, “Don’t gamble with physical properties for simulations,” Chem. Eng. Prog. October 1996, 35-46

Prof J.D. (Bob) Seader, University of Utah

054402 Design & Analysis II

eric carlson s recommendations for 1 propanol h 2 o mixture

Non-electrolyte

Polar

Eric Carlson’s Recommendationsfor 1-Propanol ,H2O mixture

Figure 1

See Figure 2

E?

Polarity

Real or

pseudocomponents

R?

P?

Pressure

E?

Electrolytes

054402 Design & Analysis II

slide17

Yes

P < 10 bar

No

(See also

Figure 3)

No

Polar

Non-electrolytes

No

Figure 2

LL?

WILSON, NRTL,

UNIQUAC and

their variances

ij?

P?

LL?

UNIFAC and its

extensions

LL?

Liquid/Liquid

P?

Pressure

ij?

Interaction Parameters

Available

054402 Design & Analysis II

bob seader s recommendations for 1 propanol h 2 o mixture

Yes

Yes

No

Bob Seader’s Recommendationsfor 1-Propanol ,H2O mixture

Figure 4

HC?

Hydrocarbons

LG?

Light gases

E?

Electrolyte

LG?

PC?

Organic Polar

Compound

See Figure 6

PC?

HC?

054402 Design & Analysis II

figure 619

Yes

Available

PC with HC

Not Available

Figure 6

NRTL, UNIQUAC

PPS?

BIP?

BIP?

Binary Interaction

Parameters

UNIFAC

PPS?

Possible Phase

Splitting

054402 Design & Analysis II

1 propanol h 2 o
1-Propanol, H2O

054402 Design & Analysis II

txy macro for hysys
TXY macro for HYSYS

054402 Design & Analysis II