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Ali Al-Matar
University of Jordan
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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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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.
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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Nonelectrolyte Figure 2
Mixture
PR
Lee-Kesler-Plocker
Pressurized Grayson-Streed
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Yes LL?
Wilson
No NRTL
< 10 bar (Figure 3) Ij?
UNIQUAC
Polar non-electrolytes
PR or SRK with
> 10 bar Ij? MHV2
PSRK
No
PR or SRK with
MHV2
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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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)
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.
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Nonelectrolyte Figure 2
Mixture
PR
Lee-Kesler-Plocker
Pressurized Grayson-Streed
Yes LL?
Wilson
No NRTL
< 10 bar (Figure 3) Ij?
UNIQUAC
Polar non-electrolytes
PR or SRK with
> 10 bar Ij? MHV2
PSRK
No
PR or SRK with
MHV2
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NRTL
Yes
Possible Phase UNIQUAC
HC and PC
Available
Binary Interaction Splitting (PPS)
Parameters (BIP) No Wilson
Not available UNIFAC
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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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