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Selecting Fluid Packages (Thermodynamic Model) for HYSYS/ Aspen
Plus/ ChemCAD Process Simulators
Research · October 2015
DOI: 10.13140/RG.2.1.3461.4487
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10/27/2015
Selecting Appropriate Fluid Packages in
HYSYS
Ali Kh. Al-matar
([email protected])
Chemical Engineering Department
King Fahd University of Petroleum and
Minerals
Dhahran, Saudi Arabia
([email protected])
Chemical Engineering Department
University of Jordan
Amman 11942, Jordan
Outline
• Importance of Selecting the Appropriate Prediction Method
• Principal Steps in Selecting the Appropriate Thermodynamics
Package
• Sources of Information
• Issues in Selection of the Appropriate Thermodynamics
Package
• Recommendations for the Selection of the Appropriate
Thermodynamics Package
– Eric Carlson’s Recommendations
– Professor Seader Recommendations
– Hyprotech Recommendations
• Example: water and 1-propanol
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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.).
Principal Steps in Selecting the Appropriate
Thermodynamics Package
1. Choosing the most suitable model/thermo method.
2. Comparing the obtained predictions with data from
the literature.
3. Adding estimates for components that not available
in the chosen thermo package. Can they be
neglected?
4. Generation of lab data if necessary to check the
thermo model.
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Sources of Information
1.
Publications and professional literature that deal with the process in question or
with the components that participate in the process.
a)
b)
c)
d)
2.
3.
Simulator reference manual (HELP).
DATABANKS
a)
b)
4.
Journal of Chemical reference Data (NIST)
Journal of Chemical and Engineering Data
Journal of Chemical Thermodynamics
Journal of Fluid phase Equilibria
DIPPR
DECHEMA (Dortmund)
Rules of thumb
1.
2.
3.
4.
Look for Walas’s design book
Your textbook
Brennan’s rules of thumb (latest edition)
Turton’s Process Design textbook.
Issues in Selection of the Appropriate
Thermodynamics Package
Hydrocarbon (HC)
Polar Compounds
(PC)
Nature of mixture
Electrolyte
Pressure and
temperature range
Issues to consider
Associating
Possibility of
Phase Splitting
Availability of data
(Binary Interaction
Parameters)
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Recommendations for the Selection of the Appropriate
Thermodynamics Package
1. Eric Carlson, “Don’t gamble with physical properties for
simulations,” Chemical Engineering Progress, October
1996, 35-46.
2. Prof J.D. (Bob) Seader, University of Utah
3. Hyprotech Recommendations
Eric Carlson’s Recommendations
Figure 1: Global Perspective
Elect. NRTL
Electrolyte
Pitzer
Polar?
Mixture
Nonelectrolyte
Figure 2
PR
Real?
EOS
SRK
Lee-Kesler-Plocker
All nonpolar
Chao-Seader
Pressurized
Pseudo and real
P?
Grayson-Streed
Braun K-10
Vacuum
Braun K-10
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Eric Carlson’s Recommendations
Figure 2: Case of Polar non-electrolytes
NRTL
Yes
UNIQUAC
Yes
LL?
Wilson
No
Polar non-electrolytes
< 10 bar (Figure 3)
NRTL
Ij?
UNIQUAC
No
P?
SchwatentruberRenon
Yes
> 10 bar
Yes
UNIFAC LLE
NO
UNIFAC and
extensions
LL?
PR or SRK with Ws
PR or SRK with
MHV2
Ij?
PSRK
No
PR or SRK with
MHV2
Eric Carlson’s Recommendations
Figure 3: Case of Vapor Phase Association
Wilson with special EOS for
hexamers
NRTL with special EOS for
hexamers
Hexamers
Wilson, NRTL, UNIQUAC and
UNIFAC
UNIQUAC with special EOS
for hexamers
UNIFAC with special EOS for
hexamers
Yes
Degree of Polymerization
Wilson with Hayden
O’Connell or Northnagel EOS
Wilson with IG or RK
Vapor Phase Association
NRTL with Hayden O’Connell
or Northnagel EOS
NRTL with IG or RK
Dimers
UNIQUAC with Hayden
O’Connell or Northnagel EOS
No
UNIQUAC with IG or RK
UNIFAC with Hayden
O’Connell or Northnagel EOS
UNIFAC (and extensions)
with IG or RK
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Bob Seader’s Recommendations
Bob Seader’s Recommendations
Figure 4: Global Perspective
Hydrocarbon (HC)
Yes
Yes
Yes
PSRK
No
Figure 5
Light Gases (LG)
No
NO
Organic Polar
Compounds
(PC)
Polar
Compounds
(PC)
Yes
Elect. NRTL
No
Special
Yes
Figure 6
No
Figure 5
Electrolytes (E )
e.g., Sour Water (NH3, CO2,
H2S, H2O), Aqueous amine
solution with CO2 and H2S
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Bob Seader’s Recommendations
Figure 5: HC and/or LG
Critical
HC and/or LG
Cryogenic
Narrow to
wide
Temperature
range
Boiling Point
Range (BPR)
Pressure
range
PR
BWRS
Noncritical
PR
PR
Noncryogenic
Very wide
SRK
Lee-KeslerPlocker (LKP)
Bob Seader’s Recommendation
Figure 6: HC and Polar Compounds PC
NRTL
HC and PC
Yes
Binary Interaction
Parameters (BIP)
Available
Possible Phase
Splitting (PPS)
Not available
UNIFAC
UNIQUAC
No
Wilson
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Hyprotech Recommendations
Hyprotech is HYSYS’s original company
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
8
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Eric Carlson’s Recommendations
Figure 1: Global Perspective
Elect. NRTL
Electrolyte
Pitzer
Polar?
Mixture
Nonelectrolyte
Figure 2
PR
Real?
EOS
SRK
Lee-Kesler-Plocker
All nonpolar
Chao-Seader
Pressurized
Pseudo and real
Grayson-Streed
P?
Braun K-10
Vacuum
Braun K-10
Eric Carlson’s Recommendations
Figure 2: Case of Polar non-electrolytes
NRTL
Yes
UNIQUAC
Yes
LL?
Wilson
No
Polar non-electrolytes
< 10 bar (Figure 3)
NRTL
Ij?
UNIQUAC
No
P?
SchwatentruberRenon
Yes
> 10 bar
Yes
UNIFAC LLE
NO
UNIFAC and
extensions
LL?
PR or SRK with Ws
PR or SRK with
MHV2
Ij?
PSRK
No
PR or SRK with
MHV2
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Bob Seader’s Recommendations
Figure 4: Global Perspective
Hydrocarbon (HC)
Yes
Yes
Yes
PSRK
No
Figure 5
Light Gases (LG)
No
NO
Organic Polar
Compounds
(PC)
Polar
Compounds
(PC)
Yes
Elect. NRTL
No
Special
Yes
Figure 6
No
Figure 5
Electrolytes (E )
e.g., Sour Water (NH3, CO2,
H2S, H2O), Aqueous amine
solution with CO2 and H2S
Bob Seader’s Recommendation
Figure 6: HC and Polar Compounds PC
NRTL
HC and PC
Yes
Binary Interaction
Parameters (BIP)
Available
Possible Phase
Splitting (PPS)
Not available
UNIFAC
UNIQUAC
No
Wilson
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98
96
PRSV
NRTL
UNIQUAC
Wilson
GCEOS
Experimental
94
Temperature (°C)
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90
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86
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82
80
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x1, y1
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Exercise
• Select an appropriate fluid package for the
following systems
– Benzene, toluene, and xylene at P = 8 bar.
– Water, NaCl.
– Hydrogen, methane, benzene and toluene.
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