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Toolkit Manual
Version Number: V8.0
December 2012
Copyright (c) 1981-2012 by Aspen Technology, Inc. All rights reserved.
Aspen Properties, Aspen Plus, aspenONE, the aspen leaf logo and Plantelligence and Enterprise Optimization are
trademarks or registered trademarks of Aspen Technology, Inc., Burlington, MA.
All other brand and product names are trademarks or registered trademarks of their respective companies.
This document is intended as a guide to using AspenTech's software. This documentation contains AspenTech
proprietary and confidential information and may not be disclosed, used, or copied without the prior consent of
AspenTech or as set forth in the applicable license agreement. Users are solely responsible for the proper use of
the software and the application of the results obtained.
Although AspenTech has tested the software and reviewed the documentation, the sole warranty for the software
may be found in the applicable license agreement between AspenTech and the user. ASPENTECH MAKES NO
WARRANTY OR REPRESENTATION, EITHER EXPRESSED OR IMPLIED, WITH RESPECT TO THIS DOCUMENTATION,
ITS QUALITY, PERFORMANCE, MERCHANTABILITY, OR FITNESS FOR A PARTICULAR PURPOSE.
Introduction ............................................................................................................3
The Manual .....................................................................................................4
Organization ..........................................................................................4
Related Documentation .....................................................................................4
Technical Support ............................................................................................5
Contents iii
Universal Property Constants ........................................................................... 35
Flash Calculations........................................................................................... 36
Retrieving Phase Properties ................................................................... 41
Work Space ................................................................................................... 42
Component Mapping....................................................................................... 43
Passing Component Arguments .............................................................. 44
Component Mapping Methods ................................................................ 44
Identifying the Aspen Properties Component Number ............................... 45
Retrieving the Number of Aspen Properties Components ........................... 45
Property Methods ........................................................................................... 45
Using Multiple Property Methods ...................................................................... 46
Reports ......................................................................................................... 47
Component Information in Reports ......................................................... 48
Property Method Descriptions in Reports ................................................. 48
Index ....................................................................................................................67
iv Contents
Who Should Read this Guide
This manual is intended for developers who want to use the Aspen Properties
Toolkit to call property calculations from another program.
The Aspen Properties Toolkit Manual describes how to use the Aspen
Properties Toolkit. This manual can be used by:
Individuals learning to use the Aspen Properties Toolkit.
Application program managers and developers who want to develop an
interface to the Aspen Properties Toolkit.
All levels of Aspen Plus and Aspen Properties users, from novice to expert.
The Aspen Properties Toolkit Manual assumes that you are familiar with
Aspen Properties. Refer to Aspen Properties documentation for information
about using Aspen Properties features. See Related Documentation, at the
end of this document.
Note: This manual does not describe actual run procedures for Aspen
Properties interfaces developed for commercial programs (such as those
available for Aspen Custom Modeler).
Introduction 3
The Manual
Organization
This manual contains the following:
Introduction Provides a brief overview of the manual and a list of related
documentation.
Chapter 1 Instructions to use Aspen Properties to create an Aspen
Properties property package. This chapter also provides information to help
you determine if an application program is suitable for use with the Aspen
Properties Toolkit.
Chapter 2 Instructions to write or modify application program code to use
the Aspen Properties Toolkit.
Chapter 3 Instructions to link the Aspen Properties Toolkit to an application
program. This chapter also describes how to modify an application program
run procedure for use with the Aspen Properties Toolkit.
Chapter 4 A comprehensive example illustrating the development and use
of an application program that uses the Aspen Properties Toolkit. This chapter
includes sample code for an application program, Aspen Properties Toolkit link
procedures, application program run procedures, steps to set up an Aspen
Properties property package, and an input file for running the application
program.
Related Documentation
Title Content
4 Introduction
Technical Support
AspenTech customers with a valid license and software maintenance
agreement can register to access the online AspenTech Support Center at:
http://support.aspentech.com
This Web support site allows you to:
Access current product documentation
Search for tech tips, solutions and frequently asked questions (FAQs)
Search for and download application examples
Search for and download service packs and product updates
Submit and track technical issues
Send suggestions
Report product defects
Review lists of known deficiencies and defects
Registered users can also subscribe to our Technical Support e-Bulletins.
These e-Bulletins are used to alert users to important technical support
information such as:
Technical advisories
Product updates and releases
Customer support is also available by phone, fax, and email. The most up-to-
date contact information is available at the AspenTech Support Center at
http://support.aspentech.com.
Introduction 5
6 Introduction
1 Introduction to Aspen
Properties Toolkit
Aspen Physical Property Contains nearly 5,000 components and 37,000 binary
System databanks parameters.
Property Constant Uses group contribution methods to estimate the properties
Estimation System of components for which you have limited or no data.
(PCES)
UNIFAC activity Predict binary interactions in non–ideal mixtures.
coefficient models
Data Regression System Determines property parameters from experimental data.
(DRS) (For example, it can fit an activity coefficient model to
laboratory VLE data.)
All property methods and Include property methods and models for non–ideal, two–
models available in the liquid phase, electrolyte, and petroleum systems.
Aspen Physical Property
System
Robust flash utility Performs a variety of two–phase, rigorous three–phase,
free–water, and electrolyte equilibrium calculations.
Extensive reporting Generate property tables, flash curves, TPxy diagrams,
features residue maps, and PT–envelopes.
Aspen Properties Interactively prepares and analyzes a property package.
graphical user interface
See the Aspen Properties User Guide, Chapters 5, 6, and 7 for more
information on these forms.
After you complete all the required information, you must run Aspen
Properties to generate the problem data file (APRPDF), which contains all the
processed data. The APRPDF file is used by the application program. To run
Aspen Properties, click Calculate from the Calculate menu.
Note: You can also use an APPDF file generated by Aspen Plus. To use Aspen
Plus to create a property package, select the Analysis Run Mode on the
ribbon in the Properties environment and run in that environment.
You can save the property package with the name (ID) of your choice:
1 From the File menu, select Save As.
2 In the Save As dialog box, enter the name of your choice in the File
name field.
You do not need to set up a property package each time you run the
application program. You must set up the property package again only when
one of the following occurs:
The properties information changes. (For example, you add new
components, or change the property methods.)
You delete the APRPDF file. You might do this when upgrading to a new
version of Aspen Properties.
Important: APRPDF files are not compatible across different versions. You
should save a backup file (.aprbkp) file from your current version of Aspen
Properties before upgrading to a new version, and use this file to create a
new APRPDF file in the new version.
Once you establish properties for a project, it is recommended that you put
all components for the project into a single Aspen Properties property
package. Any application program run can use a subset of these components.
This avoids repeating the properties setup for each subset of components.
Setup Global calculation options. (See the Aspen Properties User Guide,
Chapter 4.)
Components Chemical components, petroleum assays, and pseudocomponents in
the calculation. (See the Aspen Properties User Guide, Chapter 5.)
Properties Methods and data to use for calculating physical properties. (See the
Aspen Properties User Guide , Chapters 6 and 7.)
Qualifying an Application
Program for Use with Aspen
Properties
Most process engineering programs meet the required criteria for using Aspen
Properties. An application program suitable for use with Aspen Properties
must:
Be written in standard Fortran 77 or a compatible language.
Characterize a chemical system in terms of chemical species.
Represent the state of a chemical system in terms of temperature,
pressure, and the mole fraction of each chemical species.
Use point property evaluations of standard properties for pure
components, mixtures, vapor, liquid, and solid phases, as appropriate.
SUBROUTINE SABORT()
C Inform the user that Aspen Properties exited unexpectedly,
C and clean up gracefully.
...
STOP
END
Thermodynamic Reference
States
Aspen Properties lets you choose between the component reference state and
the elemental reference state. If you choose the component reference state,
enthalpy is zero for pure components in the ideal gas state at 298.15 K. If
you choose the elemental reference state, enthalpy is zero for the elements in
their standard state at 298.15 K. The difference between the two enthalpies is
the standard heat of formation of the pure components in the ideal gas state
at 298.15 K.
The elemental reference state is preferred. When you choose the elemental
reference state, enthalpy balances implicitly include the heat effects of
reactions. You do not need to specify heat of reaction. Do not include heat of
reaction terms in enthalpy balance equations. You must use the elemental
reference state with Aspen Properties electrolyte systems.
Use the variable KBASE in Aspen Properties monitor argument lists to specify
the thermodynamic reference state (see Calling Sequences for Phase
Monitors).
Property Calculations
To calculate properties using Aspen Properties, you must call Aspen Properties
monitor routines. For example, call PPMON_VMTHRM for vapor mixture
thermodynamic properties. Aspen Properties returns the properties calculated
by the monitor to the calling program, through the argument list. Activity
coefficients are an exception. You must obtain activity coefficients from the
plex. See Calculating Activity Coefficients.
When calling a property monitor, you must include the following specifications
in the argument list:
State variables (temperature, pressure, and composition) that describe
the system.
Vapor:
CALL PPMON_VTHRM (T, P, N, IDX, NBOPST,
KDIAG, KBASE, KPHI, KH, KS,
KG, KV, PHI, H, S,
G, V, DPHI, DH, DS,
DG, DV, KER)
Solid:
CALL PPMON_STHRM (T, P, N, IDX, NBOPST,
KDIAG, KBASE, KPHI, KH, KS,
KG, KV, PHI, H, S,
G, V, DPHI, DH, DS,
DG, DV, KER)
Vapor:
CALL PPMON_VMTHRM (T, P, Y, N, IDX,
NBOPST, KDIAG, KBASE, KPHI, KH,
KS, KG, KV, PHI, HMX,
SMX, GMX, VMX, DPHI, DHMX,
DSMX, DGMX, DVMX, KER)
Liquid:
CALL PPMON_LMTHMY (T, P, X, Y, N,
IDX, NBOPST, KDIAG, KBASE, KPHI,
KH, KS, KG, KV, PHI,
HMX, SMX, GMX, VMX, DPHI,
DHMX, DSMX, DGMX, DVMX, KER)
Solid:
CALL PPMON_SMTHRM (T, P, X, N, IDX,
NBOPST, KDIAG, KBASE, KPHI, KH,
KS, KG, KV, PHI, HMX,
SMX, GMX, VMX, DPHI, DHMX,
DSMX, DGMX, DVMX, KER)
Vapor–Liquid:
CALL PPMON_KVL (T, P, X, Y, N,
IDX, NBOPST, KDIAG, KK, EK,
DK, KER)
Liquid–Liquid:
CALL PPMON_KLL (T, P, X1, X2, N,
IDX, NBOPST, KDIAG, KK, EK,
DK, KER)
Vapor:
CALL PPMON_DIFCOV (T, P, Y, N, IDX,
NBOPST, KDIAG, DIFCO, KER)
Liquid:
CALL PPMON_DIFCOL (T, P, X, N, IDX,
NBOPST, KDIAG, DIFCO, KER)
Vapor:
CALL PPMON_ENTHV (T, P, Y, N, IDX,
NBOPST, KDIAG, KBASE, KH, HMX,
DHMX, KER)
Liquid:
CALL PPMON_ENTHL (T, P, X, N, IDX,
NBOPST, KDIAG, KBASE, KH, HMX,
DHMX, KER)
Solid:
CALL PPMON_ENTHS (T, P, X, N, IDX,
NBOPST, KDIAG, KBASE, KH, HMX,
DHMX, KER)
Vapor:
CALL PPMON_FUGV (T, P, Y, N, IDX,
NBOPST, KDIAG, KPHI, PHI, DPHI,
KER)
Liquid:
CALL PPMON_FUGLY (T, P, X, Y, N,
IDX, NBOPST, KDIAG, KPHI, PHI,
DPHI, KER)
Solid:
CALL PPMON_FUGS (T, P, X, N, IDX,
NBOPST, KDIAG, KPHI, PHI, DPHI,
KER)
Vapor:
CALL PPMON_VOLV (T, P, Y, N, IDX,
NBOPST, KDIAG, KV, VMX, DVMX,
KER)
Liquid:
CALL PPMON_VOLL (T, P, X, N, IDX,
NBOPST, KDIAG, KV, VMX, DVMX,
KER)
Solid:
CALL PPMON_VOLS (T, P, X, N, IDX,
NBOPST, KDIAG, KV, VMX, DVMX,
KER)
Vapor:
CALL PPMON_TCONV (T, P, Y, N, IDX,
NBOPST, KDIAG, TCON, KER)
Solid:
CALL PPMON_TCONS (T, P, X, N, IDX,
NBOPST, KDIAG, TCON, KER)
Vapor:
CALL PPMON_VISCV (T, P, Y, N, IDX,
NBOPST, KDIAG, VISC, KER)
Liquid:
CALL PPMON_VISCL (T, P, X, N, IDX,
NBOPST, KDIAG, VISC, KER)
The heat capacity, Cp, and the partial derivative of molar volume with respect
V
to temperature, , can be calculated by calling the phase monitor. The
T P
V
partial derivative of molar volume with respect to pressure must be
P T
determined numerically. The following example calculates Cv for a vapor
mixture (CVMX).
PROPS
PROPS is an integer vector containing the name of the requested prop-set
property. The valid property names are listed in Chapter 4 of the Aspen Plus
Reference Manual, Vol. 3: Physical Property Data.
For example, to request pure-component heat capacity CP:
INTEGER PROPS(2)
DATA PROPS /4HCP ,4H /
PHASES
PHASES is the index of the phase qualifier (see the Physical Property Data
Reference Manual, Chapter 4).
1 V (vapor)
2 L (liquid phase)
3 S (solid phase)
4 L1 (first liquid phase)
5 T (total mixture for mixed substream)
6 L2 (second liquid phase)
For example, to request a property for the vapor phase:
INTEGER PHASES
DATA PHASES / 1 /
KWDBS
KWDBS is the index of the WET/DRY basis qualifier (Default is WET)
1 WET (to include water in the calculation)
2 DRY (to exclude water from the calculation)
For example, to specify DRY basis for a property calculation:
INTEGER KWDBS
XPCLV
XPCLV is the liquid volume percent (0-100), which is used only for TBPT,
D86T, D1160T, VACT, D86T-API5, TBPTWT, D86TWT, D1160TWT, VACTWT,
D86TWT-API, D2887T, D86TCK, D86TWTCK. For other properties, set XPCLV
to 0.
KULAB
KULAB is an integer vector containing the UNITS qualifier for the calculated
property (result). For default, OUT-UNITS is to be used.
For example, to request mixture enthalpy in Btu/hr:
INTEGER KULAB(4)
DATA KULAB /4HBTU /,4HHR ,4H ,4H /
To use the default, OUT-UNITS, set KULAB = 0 or blank:
INTEGER KULAB(4)
DATA KULAB / 4H ,4H ,4H ,4H /
To specify a units set, such as SI, for the results, set KULAB to the units set
name:
INTEGER KULAB(4)
DATA KULAB / 4HSI ,4H ,4H ,4H /
CALUPP Results
CALUPP can only handle one property for one phase, one basis, one liquid
volume percent and one unit label in the same call. If you need several
properties for multiple phases, basis and so on, you must make multiple calls
to the property monitor.
You must define (dimension) the length of the result vectors (RESULT,
RESUDT, RESUDP and RESUDN) to be of sufficient size. For mixture
properties, RESULT has length 1. For pure component and partial properties,
RESULT has length N. Temperature and pressure derivative require the same
storage area as the property itself. Mole number derivative requires storage
area equal to N times the area required for the property.
KERR
Error codes for UPP_CALUPP are:
0 No error; the property is to be calculated
0 Error in processing property set; no calculation
1 Error for creating prop-set
2 No property requested
3 Dry basis is invalid because no water in the component list
4 No component in composition vector
You can use the subroutine PPUTL_PPGIDX to obtain the Aspen Properties
component number for a component. See Component Mapping.
Aspen Properties stores a special value to indicate that a property constant
for a given component is not available (that is, missing). This special value,
USER_RUMISS, is stored in the labeled common PPEXEC_USER. In some
cases, –USER_RMISS may be used to represent missing data. Place the
following statement in your application program to retrieve USER_RUMISS:
#include "ppexec_user.cmn"
You should always check to see if a property constant is missing before you
use it. For example, the following relation is true if molecular weight is
missing for Aspen Properties component number I:
DABS(B(XMW(I))) .EQ. USER_RUMISS
Flash Calculations
You can use the Aspen Properties general flash utility, FLSH_PFLASH, to
perform several types of thermodynamic calculations, including:
Bubble and dew point pressures.
Work Space
Aspen Properties subroutine argument lists contain many arrays. The length
of each array depends on the number of components present. It is desirable
for your application program code to be written such that it is independent of
the number of components. To help you accomplish this goal, Aspen
Properties automatically generates appropriately-dimensioned work space
within the plex. You can use this space to store these arrays and pass them to
the Aspen Properties monitors and subroutines.
Aspen Properties uses labeled commons to store the pointers to the area in
the plex where work space is allocated. Each labeled common contains a
variable that is the plex offset for the work space. For example, labeled
common PPEXEC_IWNC points to integer work space, dimensioned to be the
number of components. To access this work space, include the following
declaration in your application:
#include "ppexec_iwnc.cmn"
The first element of this space is:
IB(IWNC_LIWNC + 1)
Component Mapping
This section discusses how to identify components, defined in the Aspen
Properties Components | Specifications | Selection sheet, in the
application program. This is an important consideration when developing an
interface between an application program and Aspen Properties.
This section includes information about:
Passing component arguments.
Component mapping methods.
Identifying the component number.
Retrieving the number of defined components.
Property Methods
One of the arguments to the Aspen Properties monitors and flash utility is
NBOPST, the property methods array. NBOPST contains pointers and codes
that determine physical property methods, models, and options used to
Note: Descriptions in this table are for your information only. Application
programs should not change OPSET_NBOPST.
OPSET_NBOPST Properties Description
Element Specifications Entry
When it is not possible to use the common, it may be possible to obtain the
value of NBOPST by calling PPUTL_GOPSET.
Aspen Properties places the new property method you specify in the labeled
common PPUTL_OPSET:
COMMON / PPUTL_OPSET / OPSET_NBOPST (6)
Reports
You should not attempt to generate detailed property reports from an
application program. But you can use the Aspen Properties analysis features
to generate detailed property reports. See Analyzing Properties in online
help for details about Property Analysis.
An application program often needs to report component IDs, formulas and
names, and property method descriptions. You may also need the program to
report certain key universal constants for the components, such as molecular
weight. This section describes procedures for retrieving the following
information from Aspen Properties, for use in reports:
Component information.
Property method descriptions.
3 Run Procedures 49
Compiling the Application
Program Containing Aspen
Properties Toolkit Commons
and Routines
To compile any application program files containing Aspen Properties
commons and routines, use the aspcomp utility provided with Aspen
Properties. For a detailed description of the aspcomp utility, refer to
Aspen Plus User Models, Chapter 1.
50 3 Run Procedures
You must avoid name conflicts between application program subroutines and
routines in the Aspen Properties Toolkit library. Due to the modular nature of
Aspen Properties, unpredictable results may be obtained if there are name
conflicts.
To use asplink to compile an executable program, you must give it the genexe
option before the name of the program, as in:
asplink genexe appl
3 Run Procedures 51
Modifying Application Program
Run Procedures for Use With
Aspen Properties Toolkit
The application program must be provided with the run ID used during the
Aspen Properties property package configuration run. The Aspen Properties
run ID enables the program to access the physical property data and
methods, created by the configuration and stored in the problem data file
(.aprpdf file). You must modify the application program run procedure to pass
the run ID to the program.
Common methods for passing the Aspen Properties run ID to the application
program include:
Passing the run ID as an argument on the application program command
line.
Writing the run ID to a file read by the application.
Setting a symbol or environment variable accessed by the application
program.
For the operating system to find Aspen Properties Toolkit libraries at runtime,
the PATH environment variable needs to be modified as follows to include
Aspen Properties shared library location:
Example
set path=C:\Program Files\AspenTech\APrSystem
<version>\Engine\xeq;%path%
The application program can dynamically link user property routines during
execution. See Aspen Plus User Models, Chapter 1 for more information about
dynamic linking.
52 3 Run Procedures
4 Sample Application
Program That Uses Aspen
Properties
#include "ppexec_user.cmn"
INTEGER IDUM(4)
EQUIVALENCE (RMISS, USER_RUMISS)
EQUIVALENCE (IMISS, USER_IUMISS)
EQUIVALENCE (IDUM(1), USER_NGBAL)
EQUIVALENCE (IDUM(2), USER_IPASS)
EQUIVALENCE (IDUM(3), USER_IRESTR)
EQUIVALENCE (IDUM(4), USER_ICONVG)
EQUIVALENCE (LMSG, USER_LMSG)
EQUIVALENCE (LPMSG, USER_LPMSG)
#include "pputl_opset.cmn"
#include "flsh_prplus.cmn"
EQUIVALENCE (HV, PRPLUS_ENTHV)
EQUIVALENCE (HL, PRPLUS_ENTHL)
EQUIVALENCE (HL1, PRPLUS_ENTHL1)
EQUIVALENCE (HL2, PRPLUS_ENTHL2)
EQUIVALENCE (SV, PRPLUS_ENTRV)
EQUIVALENCE (SL, PRPLUS_ENTRL)
EQUIVALENCE (SL1, PRPLUS_ENTRL1)
EQUIVALENCE (SL2, PRPLUS_ENTRL2)
EQUIVALENCE (VV, PRPLUS_VOLV)
EQUIVALENCE (VL, PRPLUS_VOLL)
EQUIVALENCE (VL1, PRPLUS_VOLL1)
EQUIVALENCE (VL2, PRPLUS_VOLL2)
C
C Work commons generated by Aspen Properties. The length of
C
C Set the enthalpy basis for Aspen Properties
C
DATA KBASE
1 / 1 /
C
C Format statements
C
10 FORMAT(I2,1X,G15.5)
C
20 FORMAT(/,1X,'ERROR: NUMBER OF COMPONENTS ENTERED (',I2,
1 ') GREATER'
2 /,1X,'THAN NUMBER DEFINED IN PROPERTIES SETUP RUN ('
3 ,I2,')'/,1X,'EXECUTION TERMINATED')
C
C
120 FORMAT(/,' ERRORS OCCURED IN CACLULATIONS. CHECK HISTORY FILE')
C
130 FORMAT(/,' FLASH CURVE CALCULATIONS COMPLETED NORMALLY')
C
C Property parameters can be accessed using function
C declarations
C
C
C BEGIN EXECUTABLE CODE
C
MW(I) = LMW + I
C
C The report, history, and input files must be opened.
C Also, we must determine the name of the APRPDF file.
C
C The Aspen Properties Run ID and the application program
C input file are stored in the file PPLUS.NAM.
C
C DGSQZ is used to squeeze blanks from the file names.
C
FILNAM = 'PPLUS.NAM'
OPEN(UNIT=50,FILE=FILNAM,STATUS='OLD')
READ(50, FMT='(A)') RUNID
READ(50, FMT='(A)') INPUT
CLOSE(50)
FILNAM = INPUT
FILNAM(250:253) = '.INP'
XX = DMS_DGSQZ(FILNAM)
FILNAM(250:253) = '.REP'
XX = DMS_DGSQZ(FILNAM)
OPEN(UNIT=NRPT, FILE=FILNAM, STATUS='UNKNOWN')
FILNAM = 'CON'
OPEN(UNIT=NTERM, FILE=FILNAM, STATUS='UNKNOWN')
XPDF = RUNID
XPDF(248:254) = '.APRPDF'
XX = DMS_DGSQZ(XPDF)
C
C Call the Aspen Properties initialization routine. This
C call must be made before any other Aspen Properties
C calls, and before any values are retrieved from Aspen
C Properties commons. The variable KEY contains the Aspen
C Properties Toolkit's authorization key number.
C
KEY = 400
CALL PPEXEC_APINIT (NHIST, NTERM, XPDF, NRPT, IABORT, KEY)
C
C Now that Aspen Properties is initialized, we can set the
C offset to labeled commons used in the statement function
C declarations.
C
LMW = IPOFF1_IPOFF1(306)
C
C
C Read in number of components and pressure
C
READ (NIN,10) N, PRES
C
C Make sure the number of components is less than or equal
C to the number defined in the properties setup run. If
C not, write an error message to the history file and
C terminate.
C
IF (N .GT. NC) THEN
WRITE (NHIST,20) N, NC
STOP
ENDIF
C
C Read in the components and their mass fractions.
C
ERROR = .FALSE.
FSUM = 0D0
DO 200 ICOMP=1,N
READ (NIN,30) COMPID, B(LFMASS+ICOMP)
C
C Call PPGIDX to get the Aspen Properties component number
C for the component and to make sure the component was
C defined in the properties setup run. If not, write an
C error message to the history file and set the error flag.
N2 N2
CO2 CO2
H2S H2S
CH4 CH4
C2 C2H6
C3 C3H8
IC4 C4H10–2
NC4 C4H10–1
IC5 C5H12–3
NC5 C5H12–1
NC6 C6H14–1
NC7 C7H16–1
NC8 C8H18–1
NC9 C9H20–D1
IC9 C9H20–D1
NC10 C10H22–1
NC11 C11H24
NC12 C12H26
4 From the navigation pane, click Methods.
5 On the Methods | Specifications | Global sheet, select RK-SOAVE in
the Property Method field. Click Next.
6 From the File menu, select Save As.
7 In the Save As dialog box, enter hcgas in the File name field.
flcurve.exe
echo ------------------------------------------------
echo End of flcurve test
In this example, the first line written to the pplus.nam file (hcgas) is the run
ID of the Aspen Properties package, and the second line (case1) is the name
of the input file for the program (the file in Figure 4.3).
To run the application program, enter this command in an Aspen Properties
Calculation Engine window:
FLCURVE.BAT
Additional FLCURVE runs can be made with different pressures, components,
and compositions, without rerunning the properties setup step. You can do
this by defining all components in the HCGAS property package.
VAPOR FRACTION TEMPERATURE DUTY VAPOR CP LIQUID CP VAPOR DENSITY LIQUID DENSITY
K J/S J/KMOLE-K J/KMOLE-K KG/M3 KG/M3
0.00000E+00 154.30 0.00000E+00 32717. 0.12433E+06 0.15755E-01 0.16582
0.10000 196.67 0.60654E+07 34668. 0.13411E+06 0.12037E-01 0.13975
0.20000 221.09 0.10283E+08 36481. 0.14694E+06 0.86484E-02 0.11956
0.30000 242.10 0.14222E+08 39110. 0.16309E+06 0.71078E-02 0.10129
0.40000 269.50 0.19171E+08 44167. 0.18588E+06 0.59128E-02 0.84112E-01
0.50000 303.77 0.25458E+08 53729. 0.21630E+06 0.47760E-02 0.69263E-01
0.60000 339.87 0.32660E+08 68364. 0.25113E+06 0.37848E-02 0.57644E-01
0.70000 370.83 0.39806E+08 86528. 0.28411E+06 0.30425E-02 0.49313E-01
0.80000 395.52 0.46472E+08 0.10587E+06 0.31399E+06 0.25273E-02 0.43082E-01
0.90000 416.49 0.52880E+08 0.12565E+06 0.34253E+06 0.21553E-02 0.38034E-01
1.0000 434.96 0.59158E+08 0.14574E+06 0.36948E+06 0.18742E-02 0.34003E-01
Index 67
E H
e-bulletins 5 Heat capacity
Electrolytes 13, 19, See also Flash calculating 29
calculations Heat of reaction 19
Elemental reference state 19 help desk 5
Enthalpies 20 History file 16
Enthalpy property monitors 22
Entropies 20 I
Equilibrium ratio property monitors
22 Ideal gas phase monitor 21
Estimating properties 8 Identifying components 43
Examples In–house models, databanks 13
compiling 62 Initializing Aspen Properties Toolkit
executing run 65 16
input file 64 Input file example 64
linking 62 Input File example See also Setting
property package 63 up property packages
report 66
run procedures 65 K
source code 54
Key features 8
Examples of Calculating Cv, vapor
K-value property monitors 22
mixture 29
Executable files 50
Executing runs example 65 L
Libraries
F list 51
location 52
Features
Link procedures 49
advanced 13
Linking
analysis 47
application files 50
key 8
dynamic 52
reporting 8
example 62
File unit numbers 16
Liquid fugacity coefficients 30
Fitting models to data 8
Flash calculations 8, 36
FLCURVE example 53 M
Forms Mapping components 43
Chemistry 13 Message levels 27
for setting up property packages Mixture phase monitors 21
9 Mixtures
Setup Report Options 12 composition 44
Free-water calculations See Flash non-ideal 8
calculations Models
Fugacity coefficient property fitting to data 12
monitors 23 in-house 13
Fugacity coefficients 20 Modifications of property system
13
G Modifying run procedures 52
Molar volume property monitors 23
Gibbs free energies 20
Molecular weight 31
Global information
Monitors see Phase monitors and
specifying 46
Property monitors
Group contribution methods 8
68 Index
argument descriptions 24–27 equilibrium ratio (K-value) 22
liquid fugacity coefficients 30 fugacity coefficient 23
routines 19 molar volume 23
Multiple property methods 46 surface tension 23
thermal conductivity 23
N vapor pressure 24
viscosity 24
Name conflicts 51 Property packages
Nonconventional solids 13 creating 10–12
Non–ideal mixtures 8 example 63
setting up 9
O Property system
modifications 13
Open architecture 8
PT–Envelopes 12
Overview 7
Pure component phase monitors 20
P
Q
Parameters
Qualifying application programs 13
property 8
values 35
PCES 8 R
Phase monitors 20 Reference states, thermodynamic
ideal gas 21 19
mixture 21 Report file 16
pure component 20 Reporting
Phase properties 41 component information 48
Plex 35 Reporting features 8
Predicting binary interactions 8 Reporting property methods 48
Preliminary runs 12 Reports, sample 66
Problem data file Required property parameters 12
generating 9 Retention feature 40, 43
Procedures Retrieving
link 49 universal property constants 35
run 49, 52, 65 Retrieving number of components
Properties 45
analysis 12 Retrieving phase properties 41
calculating 19–31 Routines, monitor 19
constants, universal 35 Run commands 65
estimating 8 Run procedure example 65
methods 8, 45 Runs
parameters 12 IDs 10, 52, See also Setting up
phase 41 property packages
specifications 11, 46 preliminary 12
Property Constant Estimation procedures 49, 52, 65
System 8 types 12
Property methods 7, 45
multiple 46
S
reporting 48
Property Methods See Property Sample application file 53
packages Setting up property packages 9, 63
Property monitors 19 Setup Report Options form 12, See
diffusion coefficient 22 also Reporting
enthalpy 22 Solids, nonconventional 13
Index 69
Source code example 54
Specifying components, example
63
Specifying global information 46
State variables 19
support, technical 5
Surface tension property monitors
23
T
technical support 5
Terminal unit numbers 16, 18
Thermal conductivity property
monitors 23
Thermodynamic reference states
19
Types of runs 12
U
UNIFAC activity coefficient models
8
Unit numbers, file 16, 18
Universal property constants 35
V
Values, parameters 35
Vapor pressure property monitors
24
Variables, state 19
Viscosity property monitors 24
W
web site, technical support 5
Work arrays 42
70 Index