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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
(aalmatar@kfupm.edu.sa) (aalmatar@ju.edu.jo)
Chemical Engineering Department Chemical Engineering Department
King Fahd University of Petroleum and University of Jordan
Minerals Amman 11942, Jordan
Dhahran, Saudi Arabia
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) Journal of Chemical reference Data (NIST)
b) Journal of Chemical and Engineering Data
c) Journal of Chemical Thermodynamics
d) Journal of Fluid phase Equilibria
2. Simulator reference manual (HELP).
3. DATABANKS
a) DIPPR
b) DECHEMA (Dortmund)
4. Rules of thumb
1. Look for Walas’s design book
2. Your textbook
3. Brennan’s rules of thumb (latest edition)
4. 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?
Nonelectrolyte Figure 2
Mixture
PR
Real? EOS SRK
Lee-Kesler-Plocker
All nonpolar Chao-Seader
Pressurized Grayson-Streed
Pseudo and real P? 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 NRTL
< 10 bar (Figure 3) Ij?
UNIQUAC
Polar non-electrolytes
Yes UNIFAC LLE
No LL?
UNIFAC and
NO
P? Schwatentruber- extensions
Renon
Yes PR or SRK with Ws
PR or SRK with
> 10 bar Ij? MHV2
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
UNIQUAC with special EOS
for hexamers
UNIFAC with special EOS for
Wilson, NRTL, UNIQUAC and
hexamers
Yes Degree of Polymerization
Wilson with Hayden
O’Connell or Northnagel EOS
UNIFAC
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
No
O’Connell or Northnagel EOS
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
Organic Polar Yes PSRK
Yes Compounds
(PC) No Figure 5
Yes Light Gases (LG)
Hydrocarbon (HC)
Polar Yes Figure 6
No Compounds
(PC) No Figure 5
Yes Elect. NRTL
NO Electrolytes (E )
No Special
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 PR
Pressure
Cryogenic
range BWRS
Narrow to Temperature Noncritical
HC and/or LG
wide range PR PR
Boiling Point Noncryogenic
Range (BPR) SRK
Lee-Kesler-
Very wide
Plocker (LKP)
Bob Seader’s Recommendation
Figure 6: HC and Polar Compounds PC
NRTL
Yes
Possible Phase UNIQUAC
HC and PC
Available
Binary Interaction Splitting (PPS)
Parameters (BIP) No Wilson
Not available UNIFAC
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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?
Nonelectrolyte Figure 2
Mixture
PR
Real? EOS SRK
Lee-Kesler-Plocker
All nonpolar Chao-Seader
Pressurized Grayson-Streed
Pseudo and real 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 NRTL
< 10 bar (Figure 3) Ij?
UNIQUAC
Polar non-electrolytes
Yes UNIFAC LLE
No LL?
UNIFAC and
NO
P? Schwatentruber- extensions
Renon
Yes PR or SRK with Ws
PR or SRK with
> 10 bar Ij? MHV2
PSRK
No
PR or SRK with
MHV2
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Bob Seader’s Recommendations
Figure 4: Global Perspective
Organic Polar Yes PSRK
Yes Compounds
(PC) No Figure 5
Yes Light Gases (LG)
Hydrocarbon (HC)
Polar Yes Figure 6
No Compounds
(PC) No Figure 5
Yes Elect. NRTL
NO Electrolytes (E )
No Special
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
Yes
Possible Phase UNIQUAC
HC and PC
Available
Binary Interaction Splitting (PPS)
Parameters (BIP) No Wilson
Not available UNIFAC
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100
98
PRSV NRTL
96
UNIQUAC Wilson
94
GCEOS Experimental
92
Temperature (°C)
90
88
86
84
82
80
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Al-Matar 21
x1, y1
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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