Masakazu Sasaki Toyo Engineering Corporation Toyo Engineering Corporation SSE-02 A Study of PRO/II...
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© 2012 TOYO ENGINEERING CORPORATION
Masakazu Sasaki Toyo Engineering Corporation
SSE-02A Study of PRO/II® Liquid Density
Models for Effective Usage of Thermo.
SSE-02A Study of PRO/II® Liquid Density
Models for Effective Usage of Thermo.
1
NA 2012 User Group Series: SimSci-Esscor, IntelaTrac & Tech Support Symposium
Houston, USAOctober 14-16, 2012
© 2012 TOYO ENGINEERING CORPORATION 2
Backgrounds and Objectives for This Study
Summary for Major Liquid Density Estimation Models
provided by PRO/II Thermo Package
Validation of PRO/II Model for Pure Hydrocarbons
and Hydrocarbon Mixture
Validation of PRO/II Model for Pure Methanol, Pure
Water and those Mixtures
Conclusion
Agenda
© 2012 TOYO ENGINEERING CORPORATION 3- 3 -
Backgrounds and Objectives for This Study
This study is a fundamental study to confirm prediction accuracy of liquid density of the commercial simulator, PRO/II®. Density is one of key physical property for equipment sizing. In addition, actual liquid density is related to calculation of hydraulic head and power of pump as the below. , , w : mass flow rate Therefore, we may say that liquid density is related to not only equipment sizing, but also power consumption and mass & heat balance calculation. The following applications were taken as the assumed target business applications for this study. I) Mixtures of hydrocarbon liquid, water liquid, and additional chemicals like gas hydrate equilibrium inhibitors. The assumed operation pressure range is high. II) Chemical Applications. In this study, Purification section of methanol plant was assumed as the application. The assumed pressure range is low and or moderate.
© 2012 TOYO ENGINEERING CORPORATION 4- 4 -
Summary for Major Liquid Density Estimation Models provided by PRO/II Thermo Package
Applied for User Tuning Parameters
Hydrocarbon Non-H/C Excess Volume Pure Mixture
EOS
CubicPeneloux Volume Shift possible probably possible possible available available
Virial Expansion
LKP possibleunknown but
doubtful partially possibleIn general, user shall not modify the parameters.
available
BWRS possible partially possible partially possible available available
Reference EOSREFPROP, IAPWS IF-97 possible possible possible
In general, user shall not modify the parameters.
Generalized
API possible partially possibleunknown but no tuning params. available NA
Rackett, COSTALD (HBT correlation) possible partially possible
possible but no tuning params. available NA
LK possibleunknown but
doubtfulunkown but no tuning params.
In general, user shall not modify the parameters.
NA
LibraryTemperature Polynomial Correlation
possible possibleunknown but no tuning params. available NA
OthersAPI correlation (API Technical Data Book)
Applied for petroleum pseudo components mixture
© 2012 TOYO ENGINEERING CORPORATION 5- 5 -
Applied Tools in This Study
PRO/II 9.0.1 (main tool for this evaluation work) NIST REFPROP 8.0 (as bench mark) PRO/II 9.1.1 (confirmation of Invensys’s update for Peneloux model for water density)
© 2012 TOYO ENGINEERING CORPORATION 6- 6 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
Remarks : 5 – 90 degC ( 0.752 <Tr < 0.982) for propane
Testing of Pure Hydrocarbons
Remarks : 5 – 230 degC (0.548<Tr<0.992) for n-hexane
0.750 0.800 0.850 0.900 0.950 1.000 250
300
350
400
450
500
550
Fig. Saturated Liquid Density of Propane
RACKETT
COSTALD
LK
API
Peneloux
BWRS
SRKM
REFPROP V8.0
Tr [-]
Den
sity
[kg
/m3]
0.550 0.600 0.650 0.700 0.750 0.800 0.850 0.900 0.950 1.000 250
300
350
400
450
500
550
600
650
700
750Fig. Saturated Liquid Density of n-Hexane
RACKETTCOSTALDLKAPIPenelouxBWRSSRKMREFPROP V8.0
Tr [-]
Den
sity
[kg
/m3]
© 2012 TOYO ENGINEERING CORPORATION 7- 7 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
Propane For light hydrocarbon (liquefied gas), LK (probably LKP also) would be better choice as we had understood so. BWRS would be alternative choice instead of LK(LKP). COSTALD also showed good results. API shows good agreement up to 0.9 of Tr, but it is recognized that API shows poor results at lower chilled temperature range.n-Hexane API, BWRS and COSTALD showed good agreements. But , LK shows poor agreements. It was my surprise because LKP (probably LK also) used nC8 as a reference component in its thermodynamic framework.
Summary for Pure HydrocarbonsAgreements with REFPROP V.8.0 (Bench Mark)
C3 nC6COSTALD GOOD GOOD
APIGOOD (up to
Tr=0.9)GOOD (up to Tr=0.9)
BWRS GOOD - FAIR GODD (Up to Tr=0.93)LK (including LKP)
GOOD - FAIR POOR
Peneloux FAIR - POOR POOR
RackettBAD (above
Tr=0.75)GOOD (up to Tr=0.75)
SRKM BAD BAD
© 2012 TOYO ENGINEERING CORPORATION 8- 8 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
For both compounds, PRO/II Rackett shows far from bench mark above Tr=0.75. It is due to calculation formula of T i for Tri >0.75 the above second equation. This formula is not described in the original paper of Dr. Cal Spencer. In addition, other major simulators do not show such strange behavior. Therefore, Invensys should confirm the original source of this formula and add kill option of this equation from Rackett model.
Summary for Pure HydrocarbonsRackett
Peneloux
It does not match my prediction before the ending of this testing, Peneloux did not show good agreement with the bench mark. Peneloux might focus on lower temperature range. Invensys shall try to do more turning based on temperature dependency volume shift parameters, or users might need further tuning because thermodynamic framework of Peneloux volume shit methodology must not be bad.
Ref: PRO/II 9.0 reference Manual (Volume I)
© 2012 TOYO ENGINEERING CORPORATION 9- 9 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
Testing of Hydrocarbon Mixture
For this testing, the following conditions were taken.
System : Propane – n- Hexane Temperature : 80 degC and 120 degC Pressure : Saturated bubble point pressures Bench Mark : NIST23 on PRO/II 9.0.1 K value model (including bench mark model (NIST23 )) : SRKM EOS with Invensys default kij
© 2012 TOYO ENGINEERING CORPORATION 10- 10 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1300
350
400
450
500
550
600
650
Fig. Saturated Liquid Density of C3-nC6 Mixture at 80degC
Rackett
COSTALD
LK
API
Peneloux
BWRS
Library
NIST23
molefraction of propane
Liqu
id d
ensi
ty [k
g/m
3]
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1250
300
350
400
450
500
550
600
Fig. Saturated Liquid Density of C3-nC6 Mixture at 120degC
Rackett
COSTALD
LK
API
Peneloux
BWRS
Library
NIST23
molefraction of propane
Liqu
id d
ensi
ty [k
g/m
3]
© 2012 TOYO ENGINEERING CORPORATION 11- 11 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
Summary for C3 – nC6 Mixture
API shows good results except near critical point at this testing conditions.The next favorite model might be LK and LKP. Probably, if temperature dependent volume shift parameter and temperature dependent interaction parameter of Peneloux would be introduced or disclosed to user, the accuracy of Peneloux could be increased.
Agreements with PRO/II NIST23 (Bench Mark) COSTALD FAIRAPI GOOD (except near Critical Point)BWRS FAIR - POORLK (including LKP) FAIR - POORPeneloux FAIR - POORRackett POORLibrary BAD
© 2012 TOYO ENGINEERING CORPORATION 12- 12 -
Validation of PRO/II Model for Pure Hydrocarbons and Hydrocarbon Mixtures
Intrinsic Trouble of Mixing Rule of HBT ( COSTALD) for Liquefied Hydrocarbon Mixture
Ref: Poling B.E. et al., The Properties of Gases and Liquids, 5 th Ed. (2001)
Unable to handle by HBT (COSTALD)
© 2012 TOYO ENGINEERING CORPORATION 13- 13 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Testing of Pure Methanol
0.3 0.4 0.5 0.6 0.7 0.8 0.9 1400
500
600
700
800
900
1000
Fig. Saturated Liquid Density of Methanol (-90 ~ 230 degC)
LIB (DB=PROCESS)
COSTALD
RACKETT
API
LK
Peneloux
REFPROP V8.0 / NIST23
Tr [-]
De
nsi
ty [k
g/m
3]
© 2012 TOYO ENGINEERING CORPORATION 14- 14 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Testing of Pure Methanol
0.3 0.4 0.5 0.6 0.7 0.8 0.9 1-20.00%
-15.00%
-10.00%
-5.00%
0.00%
5.00%
10.00%
15.00%
20.00%Fig. Percent Deviation to REFPROP / NIST23
COSTALDRACKETTAPILKPeneloux
Tr
Pe
rce
nt D
evi
atio
n to
NIS
T2
3
Agreements with PRO/II NIST23 / REFPROP V.8.0(Bench Mark)
COSTALDGOOD - FAIR (but, further user tuning was done for wide
range)
PenelouxGOOD - FAIR (but, further user tuning required for wide
range)API GOOD - FAIRLK (including LKP) POORRackett GOOD (up to Tr = 0.75)
© 2012 TOYO ENGINEERING CORPORATION 15- 15 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
COSTALD Parameter Tuning of Pure Methanol
-100 -50 0 50 100 150 200 250400
500
600
700
800
900
1000Fig. Liquid Density of Methanol at Satulated Conditions
REFPROPCorrelated results and Excel ResultsP2 with Modified PrametersP2 with Original Params
Temperature [degC]
Dens
ity [k
g/m
3]
Tc(HBT) 513.18 KVc 0.100717 m3/kgmolOmega -0.25911Mw 32.042Tc(True) 513.15
0.4 0.5 0.6 0.7 0.8 0.9 1-5.00%
-4.00%
-3.00%
-2.00%
-1.00%
0.00%
1.00%
2.00%
3.00%
4.00%
5.00%Fig. Percent Deviation to REFPROP / NIST23 of COSTALD
Original
Fitting
Tr [-]
Per
cent
Dev
iatio
n to
NIS
T23
Tc(HBT) 513.18 KVc 0.100717 m3/kgmolOmega -0.25911Mw 32.042Tc(True) 513.15
© 2012 TOYO ENGINEERING CORPORATION 16- 16 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Testing of Pure Water
0.4 0.5 0.6 0.7 0.8 0.9 1500
600
700
800
900
1000
1100Fig. Saturated Liquid Density of Water (5 - 350degC)
LIB
COSTALD
RACKETT
API
LK
Peneloux
REFPROP V8.0 / NIST23
Tr [-]
De
nsi
ty [k
g/m
3]
© 2012 TOYO ENGINEERING CORPORATION 17- 17 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Testing of Pure Water
0.4 0.5 0.6 0.7 0.8 0.9 1-20.00%
-15.00%
-10.00%
-5.00%
0.00%
5.00%
10.00%
15.00%
20.00%Fig. Percent Deviation to REFPROP / NIST23
COSTALD RACKETT API
LK Peneloux
Tr [-]
Pe
rce
nt D
evi
atio
n to
NIS
T2
3
Agreements with PRO/II NIST23 / REFPROP V.8.0(Bench Mark)
COSTALDGOOD - FAIR (but, further user tuning was done for wide
range)Peneloux FAIR-POOR (However, accuracy was drastically impoved at PRO/II 9.1.1)
API FAIR - BADLK (including LKP) BADRackett FAIR (up tp Tr = 0.75)
© 2012 TOYO ENGINEERING CORPORATION 18- 18 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
COSTALD Parameter Tuning of Pure Water
0 50 100 150 200 250 300 350500
600
700
800
900
1000
1100Fig. Liquid Density of Water at Satulated Conditions
REFPROP / NIST23Correlated results and Excel ResultsP2 with Modified PrametersP2 with Original Params
Temperature [degC]
Dens
ity [k
g/m
3]
Tc(HBT) 581.19551 KVc 0.0246763 m3/kgmolOmega -4.241468Mw 18.015Tc(True) 647.35
0.4 0.5 0.6 0.7 0.8 0.9 1-5.000%
-4.000%
-3.000%
-2.000%
-1.000%
0.000%
1.000%
2.000%
3.000%
4.000%
5.000%Fig. Percent Deviation to REFPROP V8.0 / NIST23
Original
Fitting
Tr
Per
cent
Dev
iatio
n to
NIS
T23
Tc(HBT) 581.19551 KVc 0.0246763 m3/kgmolOmega -4.241468Mw 18.015Tc(True) 647.35
© 2012 TOYO ENGINEERING CORPORATION 19- 19 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Testing of Methanol – Water Mixture
Author(s): Dizechi,M.; Marshall,E.Titel: Viscosity of Some Binary and Ternary Liquid MixturesJournal: J. Chem. Eng. DataLanguage: englishCODEN: JCEAAXISSN: 0021-9568Volume: 27published: 1982Pages: 358-363
Bench Mark : Experimental Data of Dizechi and Marshall (1982) at 30 and 50 degC
© 2012 TOYO ENGINEERING CORPORATION 20- 20 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Extension of COSTALD Mixing Rule for Correlation of Excess Volume of Mixing
𝑇 𝐶𝑖𝑗=(1−𝒌𝒊𝒋 )¿
Original Mixing Rule of COSTALD : REF PRO/II Reference Help on PRO/II 9.1.1
The fitting parameter, kij was introduced as the below.
© 2012 TOYO ENGINEERING CORPORATION 21- 21 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Correlation of Excess Volume of Mixing using COSTALD
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1750
800
850
900
950
1000
1050Fig. Liquid Density of Methanol Aqueous Solution at 323.15K
Dizechi et al. (1982)
COSTALD (kij=0)
COSTALD (kij=-0.2775)
mole fraction of Methanol [-]
Liqu
id D
ensi
ty [k
g/m
3]
Methanol WaterTc [K] 513.18 647.35 kij= -0.277502088Vc [m3/kgmol] 0.100717 0.038315 lij= 0Omega [-] -0.25911 -1.31616Mw [kg/kgmol] 32.042 18.015
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1750
800
850
900
950
1000
1050Fig. Liquid Density of Methanol Aqueous Solution at 303.15K
Dizechi et al. (1982)COSTALD (kij=-0.2775)
mole fraction of Methanol[-]
Liqu
id D
ensi
ty [k
g/m
3]
Methanol WaterTc [K] 513.18 647.35 kij= -0.277502088Vc [m3/kgmol] 0.100717 0.038315 lij= 0Omega [-] -0.25911 -1.31616Mw [kg/kgmol] 32.042 18.015
© 2012 TOYO ENGINEERING CORPORATION 22- 22 -
Validation of PRO/II Model for Pure Methanol, Pure Water and those Mixtures
Correlation of Excess Volume of Mixing using Peneloux
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1700
750
800
850
900
950
1000
1050 Fig. Liquid Density of Methanol Aqueous Solution at 323.15K
Dizechi et al. (1982)
LIB
API
NIST23
Rackett
Peneloux without tune
Peneloux with mod params 1)
mole fraction of Methanol [-]
Liqu
id D
ensi
ty [k
g/m
3]
1) Peneloux Methanol : 0.007 m3/kgmol Water : 0.00336 m3/kgmol kij = -0.35
© 2012 TOYO ENGINEERING CORPORATION 23- 23 -
Conclusion
According to model framework and this study, Peneloux showed high flexibility and potential for mixture of hydrocarbons, mixture of water and chemicals and mixture of two phase liquids. However, temperature dependent Peneloux Volume Shift parameters and temperature dependent kij should be disclosed user and user may try to make tuning.
For chemical applications (non-hydrocarbons, relatively lower pressure range and relatively low amounts of dissolved gaseous compounds), COSTALD and Rackett might be good. Fitting binary parameter on those one fluid mixing rule is newly required for correlation of excess volume. Of course, the trouble on Rackett should be fixed.
For conventional hydrocarbon mixtures, API, LK, LKP and BWRS are better choices according to existing criteria for model selection.
NIST REPROP would be the most powerful tool if all of concerned pure compounds and those mixture were registered.
For describing excess volume, one idea is to add a simple and flexible mixing rule in Library method.
© 2012 TOYO ENGINEERING CORPORATION 24
Thank you for your attention