G PROMS Physical Properties Guide

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Physical Properties Guide

Release v3.5
June 2012

Physical Properties Guide
Release v3.5
June 2012
Copyright © 1997-2012 Process Systems Enterprise Limited
Process Systems Enterprise Limited
6th Floor East
26-28 Hammersmith Grove
London W6 7HA
United Kingdom
Tel: +44 20 85630888
Fax: +44 20 85630999
WWW: http://www.psenterprise.com
Trademarks
gPROMS is a registered trademark of Process Systems Enterprise Limited ("PSE"). All other
registered and pending trademarks mentioned in this material are considered the sole property
of their respective owners. All rights reserved.
Legal notice
No part of this material may be copied, distributed, published, retransmitted or modified in any
way without the prior written consent of PSE. This document is the property of PSE, and must
not be reproduced in any manner without prior written permission.
Disclaimer
gPROMS provides an environment for modelling the behaviour of complex systems. While
gPROMS provides valuable insights into the behaviour of the system being modelled, this is
not a substitute for understanding the real system and any dangers that it may present. Except as
otherwise provided, all warranties, representations, terms and conditions express and implied
(including implied warranties of satisfactory quality and fitness for a particular purpose) are
expressly excluded to the fullest extent permitted by law. gPROMS provides a framework
for applications which may be used for supervising a process control system and initiating
operations automatically. gPROMS is not intended for environments which require fail-safe
characteristics from the supervisor system. PSE specifically disclaims any express or implied
warranty of fitness for environments requiring a fail-safe supervisor. Nothing in this disclaimer
shall limit PSE's liability for death or personal injury caused by its negligence.
Acknowledgements
ModelBuilder uses the following third party free-software packages. The distribution and use
of these libraries is governed by their respective licenses which can be found in full in the
distribution. Where required, the source code will made available upon request. Please contact
support.gPROMS@psenterprise.com in such a case.
Many thanks to the developers of these great products!

Table 1. Third party free-software packages
Software/Copyright

Website

License

ANTLR

http://www.antlr2.org/

Public Domain

Batik

http://xmlgraphics.apache.org/batik/

Apache v2.0

http://www.netlib.org/blas

BSD Style

http://www.boost.org/

Boost

http://www.castor.org/

Apache v2.0

http://commons.apache.org/cli/

Apache v2.0

http://commons.apache.org/collections/ Apache v2.0

http://commons.apache.org/lang/

Apache v2.0

http://commons.apache.org/logging/

Apache v1.1

http://www.cryptopp.com/

Public Domain

http://www.twmacinta.com/myjava/
fast_md5.php

LGPL v2.1

http://hqp.sourceforge.net/

LGPL v2

http://jakarta.apache.org/regexp/

Apache v1.1

http://javahelp.java.net/

GPL v2 with
classpath exception

http://swinghelper.dev.java.net/

LGPL v2.1 (or
later)

http://www.netlib.org/lapack/

BSD Style

libodbc++

http://libodbcxx.sourceforge.net/

LGPL v2

Software/Copyright

Website

License

http://lpsolve.sourceforge.net/

LGPL v2.1

http://www.miglayout.com/

BSD

http://www.netbeans.org/

SPL

http://omniorb.sourceforge.net/

LGPL v2

http://timingframework.dev.java.net/

BSD

http://vecmath.dev.java.net/

GPL v2 with
classpath exception

http://wizard-framework.dev.java.net/

LGPL

http://xml.apache.org/xalan-j/

Apache v2.0

http://xerces.apache.org/xerces-c/

Apache v2.0

http://xerces.apache.org/xerces2-j/

Apache v2.0

Copyright © 1999-2005 The Apache Software Foundation.
This product includes software developed by the Apache Software Foundation, http://
www.apache.org/.
gPROMS also uses the following third party commercial packages:
• FLEXnet Publisher software licensing management from Acresso Software Inc., http://
www.acresso.com/.
• JClass DesktopViews by Quest Software, Inc., http://www.quest.com/jclass-desktopviews/.
• JGraph by JGraph Ltd., http://www.jgraph.com/.

Table of Contents
1. Overview .................................................................................................................................. 1
2. Using Physical Properties for Simple Materials ............................................................................... 2
The set of physical properties supported by gPROMS .................................................................. 2
Incorporating physical properties in Models ............................................................................... 5
Using Models incorporating physical property calculations ........................................................... 7
Example 1: Explicit specification within a primitive Model ................................................... 8
Example 2: Explicit specification within a higher-level Model ............................................... 9
Example 3: Explicit specification within a Process .............................................................. 9
Example 4: Implicit specification via parameter propagation ................................................ 10
The Multiflash physical property interface ............................................................................... 11
Error handling in the gPROMS/Multiflash interface ........................................................... 11
Units of measurement ................................................................................................... 12
Equilibrium flash methods in Multiflash .......................................................................... 13
Constructing a Multiflash input file ................................................................................. 14
Using Multiflash stream types ........................................................................................ 19
The IK-CAPE physical property interface ................................................................................ 21
The CAPE-OPEN physical property interface (COThermoFO) ..................................................... 21
Introduction to property packages and systems .................................................................. 22
Using COThermoFO in a gPROMS model ....................................................................... 22
Obtaining a list of available property packages/systems ...................................................... 23
Optional flags to COThermoFO ..................................................................................... 24
Overriding the values returned by the COMPONENTS() method .......................................... 25
List of supported methods/properties ............................................................................... 26
The COThermoFO Test Tool ......................................................................................... 31
3. Using Physical Properties for Complex Materials ........................................................................... 34
General concepts for electrolyte system modelling ..................................................................... 34
Species and phases ....................................................................................................... 34
Vapour-liquid equilibrium ............................................................................................. 35
Liquid-phase reactions .................................................................................................. 35
Liquid-solid equilibrium ................................................................................................ 36
Fugacity and activity coefficients .................................................................................... 36
Electrolytic physical property methods .................................................................................... 36
The OLI physical property interface ........................................................................................ 41
Electrolyte system report file ......................................................................................... 42
Error handling in the OLI interface ................................................................................. 43

List of Figures
2.1. The Multiflash Window .......................................................................................................... 16
2.2. The Components Dialog ......................................................................................................... 16
2.3. The Select Model Set Dialog ................................................................................................... 17

List of Tables
1. Third party free-software packages ............................................................................................... 3
2.1. Physical property functions and their arguments ........................................................................... 3
2.2. Equilibrium flash physical property functions and their arguments .................................................... 4
2.3. Units of the properties returned by the Multiflash interface ........................................................... 12
2.4. Equilibrium flash physical property functions and their arguments .................................................. 13
2.5. Results vector organisation for the Multiflash equilibrium flash methods .......................................... 14
2.6. Methods corresponding to CAPE-OPEN universal constants [4.12.2] .............................................. 26
2.7. Methods corresponding to CAPE-OPEN constant properties [4.12.1] ............................................... 26
2.8. Methods corresponding to CAPE-OPEN non-constant properties [4.12.3] ......................................... 27
2.9. Methods corresponding to CAPE-OPEN flash calculations ............................................................ 28
2.10. Other supported methods ....................................................................................................... 29
2.11. Notes: ................................................................................................................................ 29
2.12. .......................................................................................................................................... 30
2.13. .......................................................................................................................................... 30
3.1. Thermophysical property methods and their arguments ................................................................. 38
3.2. Details of the vector methods in the interface ............................................................................. 39
3.3. Organisation of results vector for methods MolecularTPEquilibrium and TrueSpeciesTPEquilibrium ..... 40

vii

List of Examples
2.1. Example COThermoFOTestTool XML file ................................................................................ 32

viii

Chapter 1. Overview
Physical Properties interfaces to gPROMS: Physical property packages form a special class of Foreign Objects
(see above) that are encountered very frequently in practice. A number of widely-used physical property packages
are already interfaced to gPROMS. Simple materials describes how to incorporate physical property calculations
for 'conventional' materials in gPROMS models using the interfaces to Multiflash and IK-Cape or a CAPE-OPEN
compliant physical properties package, while Complex materials looks at more complex, electrolytic systems
using the OLI package.
A good understanding of gPROMS at an introductory level is essential for making the most of the facilities
described in this guide. The gPROMS Model Developer Guide and/or the gPROMS Introductory Training Course
provide the necessary background. With the exception of the chapters on physical properties interfaces, the
chapters in this manual can be read independently of each other. For these chapters, understanding of the concepts
presented in the chapter on the foreign object interface is a necessary prerequisite.

Chapter 2. Using Physical Properties
for Simple Materials
Most non-trivial process models make use of physical properties, such as density, enthalpy and fugacity, all of
which are typically functions of temperature, pressure and composition. The accuracy of estimation of these
physical properties is one of the most critical factors in determining the accuracy of the model predictions.
In principle, physical property calculations may be coded as Equations within gPROMS Models. However, this
is not practical for all but the simplest methods of computing physical properties. It may also be unnecessary in
view of the wide range of general and reliable physical property calculation packages that are currently available.
This chapter describes how you can incorporate physical properties within your Models. The actual computation
of these physical properties is performed by external physical property software that is interfaced to gPROMS.
gPROMS defines a minimal set of physical properties that any external package interfaced to it should provide,
as well as the precise form of these properties. These are listed in: The set of physical properties supported by
gPROMS. We strongly recommend that you use these and, if possible, only these physical properties in any Models
that you write. In this way, you will be able to use your Models with any physical property package that adheres
to the standard gPROMS protocol.
Incorporating physical properties in Models describes how precisely you can refer to the above physical properties
in any Models that you write. This is done by treating the external physical property software as a Foreign Object
interfaced to gPROMS and providing services to it. You will find that a basic understanding of Foreign Object
concepts is very helpful in making the most out of incorporating physical properties in Models.
Then a description is given on how one can use Models that involve physical property calculations. The Models
can be written by yourself or by others.
In addition to defining a standard protocol for interacting with physical property packages, interfaces to two such
packages are already available to be licensed and used with gPROMS. The special characteristics of these interfaces
are described in: Multiflash physical property interface and IK-CAPE physical property interface.
gPROMS supports the CAPE-OPEN thermodynamics standard. This allows the use of external physical properties
software complying to this standard within gPROMS Model entities.
This chapter is concerned with physical property calculations of simple mixtures of molecular species existing
in liquid and vapour phases. Physical properties for more complex materials (such as electrolytic systems) are
considered in the next chapter on using physical properties for complex materials. However, we recommend that
you read and understand the present chapter before proceeding to the next chapter.
If you are interested in interfacing a different physical property package to gPROMS, then you need to read
the chapter entitled "Interfacing Physical Property Packages to gPROMS" in the "gPROMS System Programmer
Guide" after you have read and thoroughly understood this chapter.

The set of physical properties supported by
gPROMS
External physical property packages are interfaced to gPROMS via the latter's Physical Property Interface (PPI).
The PPI recommends that a minimal set of physical property calculations are supported by any such external
package. These are listed in the tables below and include most of the common thermophysical and transport
property calculations used in the chemical industry.

Caution
Always consult the documentation provided with the physical property interface that you intend to use.

Using Physical Properties
for Simple Materials
The physical properties listed in the tables below represent a minimal set of properties that physical property
packages interfaced to gPROMS are recommended to support.
There is no guarantee that all (or any!) of these properties are actually supported by any particular interface. Also,
some interfaces may provide access to properties other than those listed in the tables below.
The units of measurement of the physical properties and the various quantities needed for their calculation may
also vary from package to package.
There a few points that you need to note about the first table:
• Scalar methods (like LiquidEnthalpy) return a single value, typically corresponding to a property of the mixture.
• Vector methods (like MolecularWeight) return an array of results, each element of which corresponds to a
different component in the mixture.
• Most methods receive three arguments, namely T, P and n.
• T is a scalar quantity that corresponds to the temperature and should be in Kelvin.
• P is a scalar quantity that corresponds to the pressure and should be in Pascal.
• n is an array-valued expression that corresponds to the number of moles of the components in the mixture.
• The enthalpy, entropy, internal energy and volume calculations return total quantities. However, the
corresponding specific quantities can be obtained by normalising the mole numbers n, i.e. passing molar
fractions as arguments to the various methods.
• SurfaceTension is a special case: nL and nV are the number of moles of, respectively, the liquid and vapour
phases in contact with each other.
• For the vapour phase properties, the spelling VaporXXXX is also recognised as an alternative to VapourXXXX.
The methods presented in the second table require an equilibrium flash calculation to be performed. The following
points need to be noted:
• The number of moles n in the inputs list refers to the overall composition of the mixture.
• Property methods like Enthalpy and Density return the values for the whole system (and not for a specific phase
as is the case for the methods listed in the first table).
• The content and size of the results array returned by the vector methods will depend on the particular physical
property package that is being used. You will need to refer to the appropriate documentation (see also: Multiflash
physical property interface for one particular example).
• The method IsLiquidStable returns a Boolean result which is "true" if the phase is liquid and stable, otherwise
the result is "false".
• The method IsVapourStable returns a Boolean result which is "true" if the phase is vapour and stable, otherwise
the result is "false".

Table 2.1. Physical property functions and their arguments
Property Name

Inputs

Description

Type

NormalBoilingPoint

Normal boiling point

Vector

CriticalTemperature

Critical temperature

Vector

CriticalPressure

Critical pressure

Vector

CriticalVolume

Critical volume

Vector

NormalFreezingPoint

Melting point

Vector

MolecularWeight

Molecular weight

Vector

Using Physical Properties
for Simple Materials
Property Name

Inputs

Description

Type

IdealGasEnthalpyOfFormationAt25C

Enthalpy of formation

Vector

IdealGasGibbsFreeEnergyOFFormationAt25C

Gibbs free energy of formation

Vector

Components

The names of all components

Scalar

NumberOfComponents

Number of components

Scalar

VapourPressure

Pure component vapour pressures

Vector

LiquidCpCv

T,P,n

Ratio of CP to CV in the liquid phase

Scalar

VapourCpCv

T,P,n

Ratio of CP to CV in the vapour phase

Scalar

LiquidCompressibilityFactor

T,P,n

Compressibility factor for the liquid phase

Scalar

VapourCompressibilityFactor

T,P,n

Compressibility factor for the vapour phase

Scalar

LiquidEnthalpy

T,P,n

Total enthalpy of the liquid phase

Scalar

LiquidPartialEnthalpy

T,P,n

Partial enthalpy of the liquid phase

Vector

VapourEnthalpy

T,P,n

Total enthalpy of the vapour phase

Scalar

VapourPartialEnthalpy

T,P,n

Partial enthalpy of the vapour phase

Vector

LiquidExcessEnthalpy

T,P,n

Excess enthalpy of the mixture

Scalar

LiquidEntropy

T,P,n

Total entropy of the liquid phase

Scalar

VapourEntropy

T,P,n

Total entropy of the vapour phase

Scalar

LiquidFugacityCoefficient

T,P,n

Liquid fugacity coefficients

Vector

VapourFugacityCoefficient

T,P,n

Vapour fugacity coefficients

Vector

LiquidActivityCoefficient

T,P,n

Liquid activity coefficients

Vector

LiquidGibbsFreeEnergy

T,P,n

Total Gibbs energy of the liquid phase

Scalar

VapourGibbsFreeEnergy

T,P,n

Total Gibbs energy of the vapour phase

Scalar

LiquidExcessGibbsFreeEnergy

T,P,n

Excess Gibbs energy of the mixture

Scalar

LiquidHeatCapacity

T,P,n

Liquid heat capacity at constant pressure

Scalar

VapourHeatCapacity

T,P,n

Vapour heat capacity at constant pressure

Scalar

LiquidEnergy

T,P,n

Total internal energy of the liquid phase

Scalar

VapourEnergy

T,P,n

Total internal energy of the vapour phase

Scalar

LiquidVolume

T,P,n

Total liquid volume

Scalar

VapourVolume

T,P,n

Total vapour volume

Scalar

LiquidDensity

T,P,n

Density of the liquid phase

Scalar

VapourDensity

T,P,n

Density of the vapour phase

Scalar

LiquidThermalConductivity

T,P,n

Thermal conductivity of the liquid phase

Scalar

VapourThermalConductivity

T,P,n

Thermal conductivity of the vapour phase

Scalar

LiquidViscosity

T,P,n

Viscosity of the liquid phase

Scalar

VapourViscosity

T,P,n

Viscosity of the vapour phase

Scalar

SurfaceTension

T,P,nL,nV

Surface tension of the mixture

Scalar

Table 2.2. Equilibrium flash physical property functions and their arguments
Property Name

Inputs

Description

Type

TPFlash

T,P,n

Equilibrium temperature and pressure flash

Vector

TVFlash

T,P,n

Equilibrium temperature and volume flash

Vector

PHFlash

P,H,n

Equilibrium pressure and enthalpy flash

Vector

Using Physical Properties
for Simple Materials
Property Name

Inputs

Description

Type

PHTemperature

P,H,n

The equilibrium temperature of a pressure and
enthalpy flash

Scalar

UVFlash

U,V,n

Equilibrium internal energy and volume flash

Vector

Enthalpy

T,P,n

Total enthalpy of the mixture

Scalar

PartialEnthalpy

T,P,n

Partial enthalpy of the mixture

Vector

Entropy

T,P,n

Total entropy of the mixture

Scalar

Volume

T,P,n

Total volume of the mixture

Scalar

Density

T,P,n

Total density of the mixture

Scalar

CompressibilityFactor

T,P,n

Total compressibility factor of the mixture

Scalar

Energy

T,P,n

Total internal energy of the mixture

Scalar

HeatCapacity

T,P,n

Total heat capacity of the mixture

Scalar

GibbsFreeEnergy

T,P,n

Total Gibbs energy of the mixture

Scalar

BubbleTemperature

P,n

Bubble point temperature of the mixture

Scalar

BubbleTemperatureCompositions

P,n

Composition of the vapour phase

Vector

BubblePressure

T,n

Bubble point pressure of the mixture

Scalar

DewTemperature

P,n

Dew point temperature of the mixture

Scalar

DewTemperatureCompositions

P,n

Composition of the liquid phase

Vector

DewPressure

T,n

Dew point pressure of the mixture

Scalar

IsLiquidStable

T,P,n

Stability indicator for the liquid phase

Scalar

IsVapourStable

T,P,n

Stability indicator for the vapour phase

Scalar

VapourPhaseFraction

T,P,n

Vapour phase fraction of the mixture

Scalar

Incorporating physical properties in Models
External physical property packages are interfaced to gPROMS as Foreign Objects. The usage of physical property
Foreign Objects in Models is governed by a set of simple rules:
A. Each distinct Physical Property Foreign Object used by a Model is declared as a Parameter of type
FOREIGN_OBJECT. The latter keyword is normally followed by the class of the Foreign Object (see also:
Classes and instances of Foreign Objects) which identifies the external physical properties software that will
be used to implement this instance of the Foreign Object. For example, a typical declaration would be:
PARAMETER PPP AS FOREIGN_OBJECT "Multiflash"
This simply states that:
• Model Flash will make use of a Physical Property Foreign Object.
• Whenever necessary within this Model (see below), the Foreign Object will be referred to as PPP.
• PPP is implemented by a piece of external software (in this case, a physical property package) called
Multiflash. Thus, PPP is an "instance'' of Multiflash.
One important thing to note is that the class of the Foreign Object must be enclosed in quotes ("Multiflash").
This is because it is neither a gPROMS keyword nor an identifier that has previously been defined in the
gPROMS input file.
B. The standard way of referring to physical property calculations within the Model is as follows:
• for constant properties (mainly those relating to pure components properties such as molecular weights):

Using Physical Properties
for Simple Materials
ForeignObjectName.PhysicalProperty
• for variable physical properties:
ForeignObjectName.PhysicalProperty(InputList)
PhysicalProperty is one of those listed in the first column of the tables in: The set of physical properties
supported by gPROMS while the InputList list is as given in the second column.
C. Each input of a physical property is a scalar or vector-valued variable or expression.
D. Each property returns a single scalar or vector-valued quantity. The latter may be of type integer, logical or
real. A method may be used anywhere in the Model where an expression of the corresponding dimensionality
and type is allowed.
An example of a Model making use of a physical properties package is shown in the listing below.1
1 # model entity "Flash"
2
3
4
5

PARAMETER
PPP
AS
FOREIGN_OBJECT "Multiflash"
NoComp AS
INTEGER
Mw
AS ARRAY(NoComp) OF REAL

6
7
8
9
10
11
12

VARIABLE
F, L, V
Hf
Q
T
P
x, y, z

13
14
15

SET
NoComp := PPP.NumberOfComponents ;
Mw
:= PPP.MolecularWeight ;

16
17
18
19
20
21
22

EQUATION
F*z = L*x + V*y ;
F*Hf = PPP.LiquidEnthalpy(T,P,L*x) + PPP.VapourEnthalpy(T,P,V*y) + Q ;
x*PPP.LiquidFugacityCoefficient(T,P,x) =
y*PPP.VapourFugacityCoefficient(T,P,y) ;
SIGMA(x) = SIGMA(y) = 1 ;
...

AS
AS
AS
AS
AS
AS ARRAY(NoComp) OF

MolarRate
MolarEnergy
EnergyRate
Temperature
Pressure
MoleFraction

As we have already seen, line 3 specifies that the Model Flash makes use of a Foreign Object of type Multiflash,
corresponding to a software package that is external to gPROMS. For the purposes of defining this Model, this
Foreign Object will be called PPP.
Physical property methods are used in several places within the Model. For example:
• At line 14, we make use of the scalar integer method NumberOfComponents to Set the value of the integer
parameter NoComp.
• At line 15, we make use of the vector real method MolecularWeight to Set the value of the real array parameter
Mw.
• At line 18, we invoke the methods LiquidEnthalpy and VapourEnthalpy to compute the (total) enthalpies of the
liquid and vapour product streams respectively.

Note that the line numbers shown in the figures have been included for ease of reference in this document and are not part of the gPROMS
language.

Using Physical Properties
for Simple Materials
• At line 19 and 20, we invoke two more methods, namely LiquidFugacityCoefficient and
VapourFugacityCoefficient respectively to compute arrays of liquid and vapour phase fugacity coefficients.
It is worth emphasising that method inputs can be expressions rather than simple variables. One example has
already been seen at line 18 of the above flash model. A second example is shown below where a liquid phase
viscosity is evaluated at the mean of the inlet and exit conditions of a particular unit:
PPP.LiquidViscosity((Tin+T)/2, (Pin+P)/2, (xin+x)/2)
Finally, no direct reference can be made to an element of a vector-valued method. For instance, it is not
possible to access directly the ith element of the vector of liquid fugacity coefficients returned by method
LiquidFugacityCoefficient (see line 17 of the listing above). If such access is desired, an equation defining a
vector-valued variable as being equal to the method result must first be introduced, e.g.:
LFC = PPP.LiquidFugacityCoefficient(T,P,x) ;
Other equations can then refer to individual elements of the variable LFC as desired.
CAUTION!
It is the model developer's responsibility to check the type (including the correct units of the inputs) and the order
of the arguments for each physical property invocation. The current version of gPROMS will perform only a
minimal check on these.

Using Models incorporating physical
property calculations
We have seen how physical property calculations can be incorporated within Models, being provided by external
physical property packages. However, before these Models can be used to perform, say, a simulation of a given
process, some additional information relating to physical properties needs to be specified.
Consider, for example, the Foreign Object PPP used in the example.
1 # model entity "Flash"
2
3
4
5

PARAMETER
PPP
AS
FOREIGN_OBJECT "Multiflash"
NoComp AS
INTEGER
Mw
AS ARRAY(NoComp) OF REAL

6
7
8
9
10
11
12

VARIABLE
F, L, V
Hf
Q
T
P
x, y, z

13
14
15

SET
NoComp := PPP.NumberOfComponents ;
Mw
:= PPP.MolecularWeight ;

16
17
18
19
20
21

AS
AS
AS
AS
AS
AS ARRAY(NoComp) OF

MolarRate
MolarEnergy
EnergyRate
Temperature
Pressure
MoleFraction

Using Physical Properties
for Simple Materials
22

...

We already know that the methods (e.g. LiquidFugacityCoeffient) of this Foreign Object will be provided by an
external physical property package called "Multiflash''. However, for these methods to be fully defined, we also
need to know the set of components that are involved in the mixture under consideration and also the particular
type of thermophysical model (e.g. the equation of state or activity coefficient model) that will be used to compute
these properties. All of this information is associated with the specific Foreign Object instance PPP. Indeed, two
different instances of the same Foreign Object class within the same gPROMS simulation may involve different
component sets and/or use different thermophysical property calculation options.
We note that the above information is not actually directly used by gPROMS as it relies entirely on computations
provided to it by the external physical property package. In fact, most modern physical property packages provide
their own mechanism for the specification of the above information. Typically, this takes the form of a text file
conforming to a proprietary format. The file can be constructed and edited using either a text editor or a graphical
user interface provided by the package.
As we have seen in: Foreign Object values and their specification, the value of an instance of a Foreign Object
is a string of characters that gPROMS passes to the external software to allow it to create this instance. In the
case of physical property Foreign Objects, this string typically corresponds to the name of the proprietary file that
contains the information mentioned above.
The value of an instance Foreign Object is specified in the Set section of either a Model or a Process entity. Here,
we provide some examples of such specifications.

Example 1: Explicit specification within a primitive
Model
Consider the flash model example.
1 # model entity "Flash"
2
3
4
5

PARAMETER
PPP
AS
FOREIGN_OBJECT "Multiflash"
NoComp AS
INTEGER
Mw
AS ARRAY(NoComp) OF REAL

6
7
8
9
10
11
12

VARIABLE
F, L, V
Hf
Q
T
P
x, y, z

13
14
15

SET
NoComp := PPP.NumberOfComponents ;
Mw
:= PPP.MolecularWeight ;

16
17
18
19
20
21
22

AS
AS
AS
AS
AS
AS ARRAY(NoComp) OF

MolarRate
MolarEnergy
EnergyRate
Temperature
Pressure
MoleFraction

In this case, the value of the Foreign Object parameter PPP could be specified by inserting the following line in
its Set section (say, after line 13): of the Flash Model :

Using Physical Properties
for Simple Materials
PPP := "Aromatics.mfl" ;
This states that the behaviour of Foreign Object PPP is defined by a Multiflash input file (.mfl) called
Aromatics.mfl. For this to occur, the file must either be imported into the project file or linked, see the gPROMS
ModelDeveloper User Guide. Alternatively, the absolute path to the file can be given.
The obvious disadvantage of the above way of specifying the Foreign Object value is that all instances of Model
Flash will be restricted to using the same set of components and thermophysical property calculation options.
Thus, the generality and reusability of this Model is severely compromised!

Example 2: Explicit specification within a higher-level
Model
Consider Setting Foreign Object values within composite Models, for example, the Model TwoTankSystem
illustrated in the listing below:
1 # model entity "TwoTankSystem"
2
3

PARAMETER
LPPP AS FOREIGN_OBJECT "Multiflash"

4
5

VARIABLE
TotalVolFlow

6
7
8

UNIT
HighPTank AS Flash
LowPTank AS Flash

AS VolumeRate

9
10
11

SET
HighPTank.PPP := "HPThermo.mfl" ;
LowPTank.PPP := LPPP ;

12
13
14
15
16
17

EQUATION
TotalVol =
HighPTank.PPP.LiquidVolume
(HighPTank.T, HighPTank.P, HighPTank.L*HighPTank.x)
LowPTank.PPP.LiquidVolume
(LowPTank.T, LowPTank.P, LowPTank.L*LowPTank.x) ;

It contains two instances, HighPTank and LowPTank respectively, of the Model Flash shown in: Explicit
specification within a primitive Model. These two flashes operate at significantly different pressures, and
consequently make use of different thermophysical property calculation options. On line 10, the Foreign Object
PPP of the first of these two flashes is identified with a Multiflash input file HPThermo.mfl in the gPROMS export
directory. On the other hand, line 11 Sets the corresponding Foreign Object of the second flash to be equal to a
Parameter LPPP declared within TwoTankSystem (see line 3). Obviously, LPPP will have to be Set in an even
higher-level Model or in a Process (see below).
As is standard in gPROMS, a composite Model entity can access any Parameter or Variable declared within
instances of lower-level Model entities that it refers to. This rule also holds for physical properties Foreign Object
entities. For example, lines 13-17 of the above listing compute the combined volumetric flowrate of the liquid
streams leaving the two tanks by making use of their individual physical property calculations.

Example 3: Explicit specification within a Process
Setting a Physical Properties Foreign Object value within a Process is illustrated in the listing below. Lines 2 and
3 declare an instance called Plant of the composite Model defined in the listing in: Explicit specification within
a higher-level Model. The value of the Foreign Object parameter LPPP occurring in that Model is then Set in
lines 4 and 5.

Using Physical Properties
for Simple Materials
1 # process entity "PlantSimulation"
2
3

UNIT
Plant AS TwoTankSystem

4
5

SET
Plant.LPPP := "LPThermo.mfl" ;

...

Example 4: Implicit specification via parameter
propagation
Like other gPROMS Parameters, the values of Physical Properties Foreign Objects may be specified implicitly
via the gPROMS parameter propagation mechanism.
Parameter propagation is invoked automatically by gPROMS at the start of the execution of a Process if the value
of any Foreign Object instance within the entire problem has not been specified explicitly. In such cases, gPROMS
will try to determine the missing value by searching for a Foreign Object that:
• is declared within a higher-level Model containing the instance of the Model which has the unspecified Foreign
Object, and
• has exactly the same name as the unspecified Foreign Object, and
• belongs to the same class as the unspecified Foreign Object, and
• has already been given a value either explicitly or implicitly.
If a Foreign Object fulfilling all of the above criteria is found, its value is also given to the unspecified Foreign
Object. If no such Foreign Object is found, the algorithm is applied recursively, searching increasingly higherlevel Models and ultimately the Process itself. If, by the end of this procedure, the value of the unspecified Foreign
Object remains undetermined, an error occurs and the execution of the Process is aborted.
The main practical implication of the parameter propagation mechanism is that, provided the model developer
adopts a standard name (say PPP) for all Physical Properties Foreign Object instances of a certain class (e.g.
Multiflash) in all Models that he or she develops, then it is sufficient to specify the value of this Foreign Object
once only (usually in the Process section) for it to be adopted automatically by the entire problem.
Alternatively, if a plant has two distinct sections (e.g. a high temperature and a low temperature one) which
require the use of two different Foreign Objects, again this can be specified conveniently at the highest appropriate
level, as illustrated in the listing below. Here, it is assumed that the Models HighTemperatureSection and
LowTemperatureSection referred to in lines 3-4 each contain a Foreign Object called PPP and so do all of their
sub-models. In this case, simply Setting appropriate values for the two highest-level Foreign Objects in the Process
section (see lines 5-7) achieves the desired specification for the entire problem.
1 # model entity "Plant"
2
3
4

UNIT
HTS AS HighTemperatureSection
LTS AS LowTemperatureSection

5
6
7

SET
HTS.PPP := "HighTThermo.mfl" ;
LTS.PPP := "LowTThermo.mfl" ;

8
9

EQUATION
...

Using Physical Properties
for Simple Materials

The Multiflash™ physical property interface
Multiflash is a physical property package developed and marketed by Infochem Computer Services Ltd.2 A
gPROMS interface for Multiflash providing the functionality described in the first section in this chapter on the
physical properties supported by gPROMS is available and can be licensed together with gPROMS.
To use Multiflash, you need to go through the following steps:
1. In your gPROMS project, ensure that you state the class of your Foreign Objects to be Multiflash (see lines 2
and 3 of the listing in: Explicit specification within a primitive Model).
2. Create a Multiflash input file (.mfl) defining all the components, physical property models, databanks etc. that
are to be used by your problem (see also: Constructing a Multiflash input file for more details).
3. In your gPROMS project, Set the value of your Foreign Object to the name of this command file. For example,
if the name of the command file is AlkaneMixture.mfl and the Foreign Object is called PhysProp, then the
corresponding Set statement in the Model or Process will be:
SET
PhysProp := "AlkaneMixture.mfl" ;
4. Import the Multiflash command file (e.g. AlkaneMixture.mfl) into the gPROMS Project.
5. Any of the methods listed in the two tables in: Set of Physical Properties supported by gPROMS can now be
used in your gPROMS project3

Error handling in the gPROMS/Multiflash interface
Errors may occur at two different two stages when using Multiflash in gPROMS:
• During the creation of the Multiflash instance at the start of the simulation
This type of failure will almost always be caused by a mistake (e.g. syntax error) in the Multiflash input file.
Any error at this stage will lead to an immediate termination of the simulation. Specific attention should be
given to the syntax of component names according to the specifications described in the Multiflash manual.
At least one message and an error number will be reported on the screen and a line-by-line analysis of the
input file(s) will be dumped in the file MultiflashCommandFileErrors.txt residing in the Results sub-directory
of the Case. Please view this file to detect the source of the errors. In some cases, you may need to consult the
Multiflash manual (using the number of the error reported) for more information. Note that the error message:
No information available under this error number
very often indicates that the configfile (i.e. the file which tells Multiflash where to locate its databanks and error
files) could not be found. In such cases, you should check the path specification for the configfile as described
in the Multiflash manual.
If the creation of the Multiflash instance is successful, a message will appear on the screen to confirm this.
gPROMS will then proceed with the numerical solution.
• During the numerical solution
Errors reported by Multiflash as a result of calls issued to it by gPROMS during the numerical solution phase
are captured by the interface. If a fatal error occurs:
• A message will be printed on the screen pointing out:
2

See http://www.infochemuk.com.
with the exception of the LiquidExcessEnthalpy which is not currently supported.

Using Physical Properties
for Simple Materials
• the particular method that was being called (e.g. the enthalpy calculation routine);
• the values of the inputs (e.g. temperature, pressure, composition) of this method;
• the number used by Multiflash to identify this type of error; use this to consult the Multiflash manual for
more details.
• An error file will automatically be generated. The name of the error file will be xxx-multiflash.error,
where xxx is the name of the .mfl file, and it will be located in the Results directory of the Case. For
instance, if the name of the error file is AlkaneMixture.mfl, then the name of the error file will be
AlkaneMixture-multiflash.error. The error file will contain details of the input and output values of the
Multiflash routine called as well as the full listing of the command file. A screen message also appears
confirming the creation of the error file. The error file should be included in all correspondence with
support.gPROMS@psenterprise.com.
Any non-fatal errors reported by Multiflash are ignored. For example, during a particular iteration in gPROMS,
the values of inputs may temporary go outside the recommended bounds of a correlation or the simulation
may enter supercritical regions. The numerical solution continues and, when appropriate, screen messages are
printed.

Units of measurement
"Units of measurements" refers to the quantities listed in the two tables in: Set of Physical Properties supported
by gPROMS. The units for the input quantities are:
• temperature T: Kelvin
• pressure P: Pa
• amount of substance, n: mol. This is the default unit. The amount of substance can alternatively be expressed on
a mass basis, in kg. To indicate this, the keyword, Mass, should be used when Setting the value of the Foreign
Object, as follows:
SET
PhysProp1 := "AlkaneMixture.mfl" ;
#molar basis
PhysProp2 := "MASS:AlkaneMixture.mfl" ; #mass basis
Note that it is permissible to have both types of specifications in the same gPROMS Model or Process. These
will correspond to two different Foreign Objects.
• total enthalpy of mixture, H: Joule
• total volume of the mixture, V: m3
• total internal energy, U: Joule
The units of the returned quantities are given in the table below:

Table 2.3. Units of the properties returned by the Multiflash interface
Property

Units of measurement

ActivityCoefficients

BoilingPoint

BubbleTemperature

BubblePressure

Conductivity

W/(m.K)

CompressibilityFactor

Using Physical Properties
for Simple Materials
Property

Units of measurement

CpCv

CriticalPressure

CriticalTemperature

CriticalVolume

m3/mol

Enthalpy

Density

kg/m3

DewTemperature

DewPressure

Entropy

J/K

ExcessGibbsEnergy

FugacityCoefficients

GibbsEnergy

HeatCapacity

J/K

IdealGasEnthalpyOfFormationAt25C

J/mol (molar basis) or J/kg (mass basis)

InternalEnergy

MeltingPoint

MolecularWeight

g/mol

NumberOfComponents

SurfaceTension

N/m

VapourPhaseFraction

VapourPressure

Viscosity

Pa.s

Volume

Equilibrium flash methods in Multiflash
All the flash methods listed in the second table in: Set of Physical Properties supported by gPROMS (repeated
below) are made available by the Multiflash interface.

Table 2.4. Equilibrium flash physical property functions and their arguments
Property Name

Inputs

Description

Type

TPFlash

T,P,n

Equilibrium temperature and pressure flash

Vector

TVFlash

T,P,n

Equilibrium temperature and volume flash

Vector

PHFlash

P,H,n

Equilibrium pressure and enthalpy flash

Vector

UVFlash

U,V,n

Equilibrium internal energy and volume flash

Vector

Enthalpy

T,P,n

Total enthalpy of the mixture

Scalar

Entropy

T,P,n

Total entropy of the mixture

Scalar

Volume

T,P,n

Total volume of the mixture

Scalar

Density

T,P,n

Total density of the mixture

Scalar

CompressibilityFactor

T,P,n

Total compressibility factor of the mixture

Scalar

Energy

T,P,n

Total internal energy of the mixture

Scalar

HeatCapacity

T,P,n

Total heat capacity of the mixture

Scalar

Using Physical Properties
for Simple Materials
Property Name

Inputs

Description

Type

GibbsFreeEnergy

T,P,n

Total Gibbs energy of the mixture

Scalar

BubbleTemperature

P,n

Bubble point temperature of the mixture

Scalar

BubblePressure

T,n

Bubble point pressure of the mixture

Scalar

DewTemperature

P,n

Dew point temperature of the mixture

Scalar

DewPressure

T,n

Dew point pressure of the mixture

Scalar

IsLiquidStable

T,P,n

Stability indicator for the liquid phase

Scalar

IsVapourStable

T,P,n

Stability indicator for the vapour phase

Scalar

VapourPhaseFraction

T,P,n

Vapour phase fraction of the mixture

Scalar

The results vector for the first four methods listed in the table above is of length 11 + 3 * NoComp. The information
contained in it is organised as detailed in the table below.
An important point to note is that up to two liquid phases are assumed to be present at equilibrium. Consequently,
the flash methods and results can handle a VLLE system. If a particular phase does not exist under the specified
conditions, then its amount and all its intensive properties are returned as zero.

Table 2.5. Results vector organisation for the Multiflash equilibrium flash methods
Variable

Length

Position in Results vector
From

Temperature

Pressure

Vapour molar fractions

NoComp

2+NoComp

Vapour enthalpy

3+NoComp

Vapour molar amount

4+NoComp

Vapour volume

5+NoComp

1st liquid molar fractions

NoComp

6+NoComp

5+2*NoComp

1st liquid enthalpy

6+2*NoComp

1st liquid molar amount

7+2*NoComp

1st liquid volume

8+2*NoComp

2nd Liquid molar fractions

NoComp

9+2*NoComp

8+3*NoComp

2nd Liquid enthalpy

9+3*NoComp

2nd Liquid molar amount

10+3*NoComp

2nd Liquid volume

11+3*NoComp

Constructing a Multiflash input file
The Multiflash input file is a text file containing the specification of the thermodynamic models, data sources for
pure components, binary interaction parameters and components that occur in the mixture of interest4
By convention, Multiflash input files have the extension .mfl.
4

Although Multiflash input files may also contain the mixture conditions (e.g. temperature, pressure and composition), this is not necessary
(or meaningful) for the use of these files within the context of gPROMS.

Using Physical Properties
for Simple Materials
There are two ways of constructing Multiflash input files:
• Define the information using the graphical interface of Multiflash for Windows5 and then "export'' this
information to create the input file automatically, which can then be imported into ModelBuilder. This is the
preffered method of constructing the input file.
• Alternatively, create a Miscellaneous file in ModelBuilder and use the built-in text editor to enter all the required
information. (Alternatively any text editor can be used, with the file imported into ModelBuilder).
Full information on the use of the Multiflash for Windows package is provided with the Multiflash user manual
which is part of the gPROMS distribution.

Creating the Multiflash input file using the graphical interface
The Multiflash input file can be created quite easily using Multiflash for Windows. The following procedure is all
that is required to generate a working Multiflash input file and include it in a gPROMS project.
1. Launch Multiflash for Windows by left clicking on the Start Menu and selecting Programs → Process Systems
Enterprise → Multiflash 3.9 for Windows (assuming the default Start Menu shortcuts were installed).
• The Multiflash window should now appear (see The Multiflash Window).
• If you would like to follow the procedure in the Multiflash documentation, then select Programs → Process
Systems Enterprise → Documentation → Multiflash → Multiflash for Windows from the Start Menu.
Navigate to page 9 (which is the 19th page of the pdf document).
2. Define all of the components in the problem by clicking on the
the Select menu.

button or by selecting Components... from

a. Select the required databank from the Data source listbox (see Components Dialog).
b. Ensure the Name radio button is enabled.
c. Type in the name of a component in the Enter name: textbox and press return.
d. Repeat step 3 until all components have been added.
e. The components are shown on the left hand side and can be changed or removed using the Edit and Delete
buttons below.
f. Press the Close button when all components have been added.
• See page 12 of the Multiflash documentation for further details.
3. Define the physical property models to use by selecting Model set... from the Select menu.
a. When the Select Model Set dialog appears, choose the required models and press the Define Model button.
b. Press OK when the dialog appears indicating that the model was successfully created.
• This is described on page 14 of the Multiflash documentation and detailed information about the models
available can be found on page 27.
4. Save the Multiflash input file by selecting Save Problem Setup (or pressing CTRL+s) or Save Problem Setup
As... from the File menu, or by pressing the save button:

• Choose a suitable location and name for the file. Exactly where it is saved is not important because it will
be imported into the gPROMS project in the next step.
This is a Microsoft Windows-based program, the use of which is covered by your Multiflash license.

Using Physical Properties
for Simple Materials
• This step is described on page 16 of the Multiflash documentation. The steps that we have skipped are not
important because the gPROMS activities performed will determine the values of the inputs to Multiflash.
5. Finally, import the Multiflash input file to the gPROMS project.
a. In ModelBuilder select Import files... from the Tools menu.
b. Use the file browser to locate the Multiflash file that you saved in the previous step and press the Import
button.
c. The Multiflash input file will now appear in the Miscellaneous Files section of the project tree and can be
used in any gPROMS Models by following the procedures described in Incorporating physical properties
in Models.

Figure 2.1. The Multiflash Window

Figure 2.2. The Components Dialog

Using Physical Properties
for Simple Materials

Figure 2.3. The Select Model Set Dialog

Creating the Multiflash input file by hand
In this section, we describe how to construct a Multiflash input file by hand, using a text editor. It may be helpful to
note that a number of sample problem input files covering typical problem types are supplied with the Multiflash
manual. It may be best to use one of these as the starting point for creating your own files.
As an illustration, suppose we are interested in a mixture consisting of four components: methyl-acetate, methanol,
water and toluene. We will use a text editor to construct the corresponding Multiflash input file, specifying the
information listed below in sequence. Note that each command line is terminated with a semicolon, and that
comment lines can be inserted anywhere using the # symbol.

Source of Pure Component Data
The data source (databank) for pure components is set using the command Puredata followed by the databank
name:
PUREDATA

databank_name ;

where the databank name can be either Dippr (from AIChE) or the standard Infochem fluids databank Infodata.

Components In a Mixture
Components are added to the mixture using the command Components followed by a list of components' names.
If a particular component's name includes punctuation or spaces, then it should be enclosed in double quotation
marks. Each name must be a valid component name for the databank considered. A list of components supported
by Multiflash is given in the Multiflash manual. For the specific mixture considered here, the command takes the
following form:
COMPONENTS

methylacetate methanol water toluene ;

Source of Binary Interaction Parameters Data
Binary Interaction Parameters (BIPs) are required by most of the mixture models in Multiflash for use by the
thermodynamic and/or transport properties models for mixtures. BIP data may be taken from a databank or entered
directly on the command line. The command has the following form:
BIPDATA

databank_name ;

Using Physical Properties
for Simple Materials
The oilandgas databank is the most frequently used one; it provides BIP values for typical compounds in oil and
gas mixtures.

Model Definition
The thermodynamic and transport property models to be used are specified through the Model command which
has the following general syntax:
MODEL

model_id

MF_model_name

Model_options ;

where:
• model_id is a user-defined name that will be used to refer to the particular combination of the property model
and options specified;
• MF_model_name is the Multiflash name for the basic model - the list of recognised models is given in the
Multiflash manual;
• Model_options are additional keywords that describe model variants, references to other previously described
models or references to the source of binary interaction parameters.
For example, to define a model called Model1 which involves the use of the Redlich-Kwong equation of state
with a Soave modification, the command has the following form:
MODEL

model1 RKS ;

Any number of models may be defined in the same input file. For example, the command:
MODEL

model2 UNIFAC VLE model1 ;

defines a second model, called model2, that makes use of the UNIFAC liquid-phase activity model6 Note that
model2 specifies that the previously defined model1 is to be used for the calculation of gas phase properties.
Transport property models are optional and need only be defined if the computation of a transport property is
required by the model. For example, in the common case where the Lohrenz-Bray-Clark (LBC) viscosity model
is to be used, taking into account the model identified by model1 for the calculation of densities, the following
command is added:
MODEL

model3 LBC * model1

where model3 is the user defined model name and the asterisk indicates that the LBC method should use the default
option for matching the reference viscosities.
Similarly, if the Chung-Lee-Starling model (CLS) for the calculation of thermal conductivity is to be used based
on the user defined model1 model (for the calculation of the required thermodynamic properties) the syntax has
the format:
MODEL

model4 CLS model1 ;

Other models based on simple mixing rules are also available.
The models that have been mentioned above are the ones that are most often used for separations involving oil
and gas mixtures. A complete list of all available models can be found in the Multiflash manual.

Phase Descriptors
A phase descriptor is a user defined name that it is used to refer to a phase. It is necessary to define a phase
descriptor for every phase that Multiflash is to consider when performing a calculation.
The general format of the Pd command used for defining a phase descriptor is as follows:
6

This is used in many applications since it is completely predictive and does not require any BIPs.

Using Physical Properties
for Simple Materials
PD

PD_ID

PHASE_TYPE

MODEL_IDENTIFIERS ;

where PD_ID is a user defined name that will be used to refer to the particular instance of phase type and associated
models. PHASE_TYPE is a keyword that defines the phase type. Valid settings are Gas, Liquid, Solidsolution and
Condensed (pure solid phase).
MODEL_IDENTIFIERS is a list of up to six models. These must have already been defined as described in: Model
Definition. The same model may appear more than once in the list. The models specified determine the approach
to be used for the computation of the thermodynamic and transport properties of the phase in the following order:
1. model to be used for fugacity (K-values)
2. model to be used for volume/density (optional)
3. model to be used for enthalpy/entropy (optional)
4. model to be used for viscosity (optional)
5. model to be used for thermal conductivity (optional)
6. model to be used for surface tension (optional)
For example, the command:
PD

PDLiquid LIQUID model2 model1 model1 ;

defines a phase descriptor PDLiquid that corresponds to a liquid phase. Model model2 will be used for the
calculation of fugacities in this phase, while model model1 will be employed for the computation of both volume/
densities and enthalpies.
On the other hand, the command:
PD

PDVapour VAPOUR model1 model1 model1 ;

defines a phase descriptor PDVapour corresponding to a vapour phase and using model model1 model for the
calculation of all thermodynamic properties (fugacity, volume, enthalpy).
Note that transport properties are not needed for the example, considered here. Therefore, only the first three (of
the six) models are specified against each phase descriptor.

The complete Multiflash input file
The complete Multiflash input file for the example considered here will have the following form:
PUREDATA
COMPONENTS
BIPDATA
MODEL
MODEL
PD
PD

DIPPR
methylacetate methanol water toluene ;
oilandgas ;
model1 RKS ;
model2 UNIFAC VLE model1 ;
PDLiquid LIQUID model2 model1 model1 ;
PDVapour VAPOUR model1 model1 model1 ;

Using Multiflash stream types
A Multiflash input file, of the kind described in: Constructing a Multiflash input file, specifies the information that
is necessary for the computation of the thermophysical and transport properties of a particular type of material.
However, many processes involve more than one type of material. For instance, in addition to the main material
being processed (which, say, is generally a mixture of several components), the process may also involve other
materials used in auxiliary functions (e.g. cooling water).
Even when the set of components appears everywhere in the process, large variations in operating conditions may
mean that it is expedient to use different thermodynamic and transport models in different sections of the plant

Using Physical Properties
for Simple Materials
- thereby, at least from the modelling point of view, treating the matter in each of those sections as a different
material.
For all these reasons, we need to be able to handle more than one type of material in our model. One way of doing
this is by using separate Multiflash input files, one for each material, and creating a different instance for each one
of them using the mechanisms described in: Models that involve Physical Property calculations.
A different, and computationally more efficient way, is by making use of a single Multiflash input file containing
multiple "stream types''7
A stream type is a collection of components and phase descriptors, typically corresponding to the chemical species
and the phases that may be present in a particular part of the plant being studied. Thus, these are generally subsets
of, respectively, all the components and all the phase descriptors that are defined in a Multiflash input file.

Defining stream types in the Multiflash input file
A stream may be introduced to a Multiflash input file using the Streamtype command (often abbreviated to ST).
An extended version of the earlier input file is shown below:
PUREDATA
DIPPR
COMPONENTS methylacetate methanol water toluene ;
BIPDATA
oilandgas ;
MODEL
model1 RKS ;
MODEL
model2 UNIFAC VLE model1 ;
PD
PDLiquid LIQUID model2 model1 model1 ;
PD
PDVapour VAPOUR model1 model1 model1 ;
ST Liq1 COMPONENTS methylacetate methanol; PDS PDLiquid PDVapour ;;
ST Wat COMPONENTS water; PDS PDLiquid ;;
The last two lines of the extended file define two separate stream types called Liq1 and Wat respectively. The first
one involves two of the four components declared in the input file while the second one contains only one of these
components. Moreover, stream type Liq1 involves both vapour and liquid phases while Wat is just liquid.
Note that a semi-colon (;) is used to terminate each field of the stream type, as well as the stream type command
itself - hence the double semi-colons at the end of each of the above commands. If the Components keyword is
omitted, all the components defined in the input file are included in the stream type. Similarly, omitting the PDS
keyword will include all the defined phase descriptors.

Referring to stream types in gPROMS entities
Consider, for example, a gPROMS model of a plant which includes a water-cooled condenser .The latter makes
use of two physical property Foreign Objects - one (called ProcessPPP) to compute the properties of the process
stream being condensed and a second one (called CoolantPPP) to provide the properties of the coolant.
The condenser is situated in a part of the plant where no toluene exists. However, the reaction section of the plant
needs to handle all four components declared in the Multiflash input file in both the vapour and the liquid phases.
It does this by using another physical property Foreign Object, called GenericPPP.
Assuming that the Multiflash input file is called Organics.mfl, we can then specify the following values for the
physical property Foreign Objects in the condenser:
SET
Condenser.ProcessPPP := "Organics.mfl" ;
Condenser.CoolantPPP := "Organics.mfl" ;
RxnSection.GenericPPP := "Organics.mfl"
;
We note that the first two specified values comprise the name of the Multiflash input file followed by the name of
the stream type enclosed in angled brackets. As usual, each value is enclosed within double quotes. On the other
hand, the last specification comprises simply the name of the Multiflash input file.
7

These have no direct relationship with the concept of gPROMS stream types - refer to the gPROMS ModelDeveloper User Guide.

Using Physical Properties
for Simple Materials
In this case, an invocation of the method ProcessPPP.LiquidEnthalpy within the condenser model would return the
liquid enthalpy for the methyl-acetate/methanol mixture while CoolantPPP.LiquidEnthalpy will return the liquid
phase enthalpy for the water coolant. Also, GenericPPP.LiquidDensity will return the liquid-phase density for the
four-component system. On the other hand, any attempt to invoke CoolantPPP.Vapour-Enthalpy will result in a
failure because no vapour phase descriptor has been defined for the Wat stream.
As the above example shows, as far as gPROMS is concerned, using multiple stream types within the same
Multiflash input file is little different to using multiple Multiflash instances, each being described by a separate
Multiflash input file. However, the use of streams within a single input file may result in significant benefits in
computational efficiency during the actual computation.
It is also possible to combine mass basis (see also: Units of measurement) and stream type specifications as follows:
SET
Condenser.CoolantPPP1
Condenser.CoolantPPP2

:= "Organics.mfl" ;
#molar basis
:= "MASS:Organics.mfl" ; #mass basis

The IK-CAPE physical property interface
The IK-CAPE physical property package has been developed by the IK-CAPE consortium of German chemical
companies8 with the aim of standardising the usage of physical properties across these companies.
If you wish to use the IK-CAPE package, you need to go through the following steps:
1. Check whether your installation is licensed to use IK-CAPE. You can do this by checking for the existence
of file IKCAPE.so in the fo/IKCAPE sub-directory of the gPROMS installation directory on your computer
system.
2. In your gPROMS project, ensure that you state the class of your Foreign Objects to be Ikcape (see lines 2 and
3 of the listing in: Incorporating Physical Properties in Models).
3. Create the IK-CAPE neutral file you would like to use. The form of this file is described in detail in the document
"Thermodynamik-Schnittstelle fur CAPE-Anwendungen: User's Guide''. Your neutral file should contain at
least one material system9
4. In your gPROMS project, Set the value of your Foreign Object to the name of this neutral file. For example, if
the name of the neutral file is BenzeneToluene.dat located in the Miscellaneous Files folder of the gPROMS
project and the Foreign Object is called PhysProp, then the corresponding Set statement in the Model or Process
will be:
SET
PhysProp := "BenzeneToluene.dat" ;
5. Any of the methods listed in the first table in: Set of Physical Properties supported by gPROMS can now
be used in your gPROMS input file with the exception of the BoilingPoint, LiquidEntropy, VapourEntropy,
LiquidGibbsEnergy and VapourGibbsEnergy properties that are not currently supported by the IK-CAPE
package.

The CAPE-OPEN physical property interface
(COThermoFO)
gPROMS comes as standard (on Microsoft Windows) with the COThermoFO Foreign Object which allows
gPROMS models to make use of external thermodynamic and physical properties software that comply with
8

Current membership (June 1998): BASF, BAYER, Degussa, DOW Chemical, Hoechst and Huls.
The current implementation of the IK-CAPE physical property interface allows only one material system in each neutral file; if your file
contains more than one such system, all but the first one will be ignored. If you wish to use multiple material systems with the IK-CAPE
package, simply insert them in separate neutral files and treat the latter as different instances of class Ikcape in your project.
9

Using Physical Properties
for Simple Materials
version 1.0 of the CAPE-OPEN Thermodynamic and Physical Properties specification (see http://www.colan.org/
index-33.html).

Introduction to property packages and systems
The CAPE-OPEN standard for thermodynamic and physical properties10 is based on the concept of a Property
Package. This is a software component that represents a particular mixture of interest; it involves a combination of:
• a specification of the species appearing in the mixture;
• a specification of the set of thermodynamic models that will be used for the computation of the physical
properties of this mixture;
• a set of calculation routines for performing the above computations;
• all fundamental data required for the above computations (e.g. critical constants for pure components, binary
interaction coefficients for pairs of components, and so on).
A collection of property packages is called a Property System.
Generally a property package will be created using a 3rd party CAPE-OPEN compatible physical properties
software tool. Depending on the tool used any created property package may exist independently, or form part
of a property system.
Before a CAPE-OPEN property package/system can be used in gPROMS (or any other CAPE-OPEN compliant
process modelling environment), it has to have an appropriate entry in the Microsoft Windows registry of the
computer on which it will be executing. How this is achieved will be specific to the 3rd party tool used, but in
most cases the tool will automatically register the property package/system on the computer it was created on. If
you need to register the property package/system on a different computer then you should consult the 3rd party
documentation for the tool in question.

Using COThermoFO in a gPROMS model
Once a CAPE-OPEN properties package/system has been installed, it can be used via the standard gPROMS
mechanisms for physical properties packages. Thus, the user will typically:
• Introduce a Foreign Object for thermophysical property calculations in each MODEL entity that needs such
calculations, (see also: Incorporating physical properties in Models).
PARAMETER
PhysProps AS FOREIGN_OBJECT "Thermo"
VARIABLE
...
EQUATION
F * h_in = L * PhysProps.LiquidEnthalpy (T, P, x) +
V * PhysProps.VapourEnthalpy (T, P, y) ;
...
• Use standard gPROMS physical property calculation methods in the MODEL entity's equations (see also: The
set of physical properties supported by gPROMS). Theoretically all the standard properties are supported11
as a consequence of which it should be possible to use a CAPE-OPEN property package/system or other
simple physical properties interface (e.g. Multiflash) interchangeably without the need for any modification to
gPROMS models that make use of them.
In addition to the standard properties, CAPE-OPEN property packages/systems may support additional
properties. The full list and a more detailed discussion is given in: List of supported methods/properties.
10

Full details are given in the document "CAPE-OPEN Open Interface Specification: Thermodynamic and Physical Properties Version 1.0"
available at http://www.colan.org/index-33.html.
11
Some CAPE-OPEN property packages/systems may not provide all the standard properties.

Using Physical Properties
for Simple Materials
• In the PROCESS entity, declare the Foreign Object to belong to class COThermoFO. The "value" of the
particular instance of this Foreign Object is set to the ProgId under which the CAPE-OPEN property package/
system has been registered in the Microsoft Windows registry (see also: Obtaining a list of available property
packages/systems).
For example, the following specification:
UNIT
F AS Flash
SET
F.PhysProps := "COThermoFO::ThermoCo.AroPack.1" ;
...
specifies that the Foreign Object PhysProps appearing in instance F of MODEL Flash is a properties package
that has been registered under the ProgId "ThermoCo.AroPack.1".
The specification:
SET
F.PhysProps := "COThermoFO::ThermoCo.PropSys.1" ;
specifies that PhysProps is a properties package named "AroPack" contained within a property system registered
unded the ProgId "ThermoCo.PropSys.1".

Obtaining a list of available property packages/
systems
A list of the available property packages/systems can be obtained by specifying an empty initialisation string to
COThermoFO. e.g.
SET
F.PhysProps := "COThermoFO::" ;
When the resulting model is simulated it will fail, but the execution output will contain a list of all the available
property packages/systems. e.g.
PROPERTY PACKAGES
----------------0) ProgID:
PPDS.CapeSteamPackage.1
CLSID:
{8E9B4FC1-439C-11D5-8E2D-00D0590F7D4D}
Name:
PPDS CO Steam Package
Description: PPDS CO Package for properties of steam (IAPS84)
PROPERTY SYSTEMS
---------------0) ProgID:
CLSID:
Name:
Description:
Packages:

1) ProgID:
CLSID:

PPDS.CapeThermoSystem.1
{032F7643-2F57-11D5-B7A8-0000E812B8B1}
PPDS CO ThermoSystem
PPDS set of CO Packages
Hydrocarbon_test_package
Chemical_test_package
INDISS_test_package
MethanolSynthesis
OATS.ThermoSystem.1
{4CCF55DB-E332-42F8-B685-188989F8E1EC}

Using Physical Properties
for Simple Materials
Name:
OATS (CAPE-OPEN 1.0)
Description: Out-of-proc Application Thermo Server: Thermo System
Packages:
Multiflash Thermo System/METHANOLSYNTHESIS
2) ProgID:
CLSID:
Name:
Description:
Packages:

MFCOThermoSys.MFCOSys.1
{653CE81C-DAD9-434B-B878-D5947CB16AD4}
Multiflash Thermo System
Multiflash CAPE-OPEN v1.0 Thermo System
Air
BENZENEWATER
flash
FluentCSTR
FuelAir
HEXENE
HIDIC
METHANOLSYNTHESIS
METHANOLWATER
WATER

3) ProgID:
CLSID:
Name:
Description:
Packages:

COCO_TEA.ThermoPack.1
{90DAC7FA-E0E4-40B5-A903-E0B12774D52B}
TEA (CAPE-OPEN 1.0)
COCO Thermodynamics for Engineering Applications
C1_C2
C1_C2 (EOS)
n-depropropanizer
alkanes
HDA
Water-nButanol-UNIQUAC
MethanolSynthesis
MethanolWater

The same output can also be obtained at the Windows CMD line by executing the following command:
SimplePME.exe -pp

Optional flags to COThermoFO
The behaviour of COThermoFO is controlled by a number of optional flags that may be specified in the
initialisation string after the property package/system identifier. e.g.
SET
F.PhysProps := "COThermoFO::ThermoCo.PropSys.1 -mass -debug" ;
The available options are:
-mass

the default behaviour of COThermoFO is to work on mole basis. Specifying this flag
switches this to mass basis.

-safe

causes the underlying CAPE-OPEN material object to be cleared before each calculation.
This can make COThermoFO up to 10% slower and should only be specified if you have
reasons to suspect that the property package/system or material object implementation
is misbehaving.

-debug

causes COThermoFO to write a file called "output\CAPEOPEN.log" to the working
directory. This file contains a log of all the property calculations made by COThermoFO
and the corresponding interactions with the underlying CAPE-OPEN material object.

Using Physical Properties
for Simple Materials
Using this option can slow down execution considerably depending on the number of
property calculations performed.
If you are running from within ModeBuilder the "CAPEOPEN.log" will automatically
be imported into the case's 'Results' group. However note that if this file is over 2000 Kb
in length it will be imported as a binary file and in order to read it you will need to export
it and load it into a seperate text editor.
-report

causes COThermoFO to write a file called "output\COPropertyPackageReport.txt" to the
working directory. This file contains a summary of the components, phases and properties
supported by the specifed CAPE-OPEN property package(s).
If you are running from within ModeBuilder the report will automatically be imported
into the case's 'Results' group.

-subhf

causes COThermoFO to subtract the enthalpy of formation from all enthalpies received
from the property package and add the enthalpy of formation to all enthalpies sent to the
property package.
This flag should be used when using the PML reactor models with a property package
that includes the enthalpy of formation (e.g. Aspen Properties), otherwise the enthalpy
of formation will be double counted by the model.

-noexptransform

Disables the so-called exponential transformation that is applied by default to near 0 and
-ve component fractions in order to avoid sending -ve values to the underlying physical
properties package and also to improve numerical stability.
Unfortunately this transformation can occasionally cause its own numerical problems so
this flag is provided to disable it.

-fasteqmprops

Enables an optimisation for equilibrium property calculations. Not supported by all
physical property packages.

Overriding the values returned by the COMPONENTS()
method
The default behaviour of the COThermoFO COMPONENTS() method is to return the list of component id's
supplied by the property package. This can prove inconvenient in 2 cases:
1. a given component id is rather unwieldy to use as an ORDERED_SET value in a gPROMS model, e.g.
'DIMETHYL-1,4-CYCLOHEXANEDICARBOXYLATE'
2. a gPROMS model might have been written expecting a particular component id to be 'H2O', but it is then
switched to using a physical properties package that uses the component id 'WATER', or '7732-18-5' (the CAS
No. of water).
To deal with these problems the component id's returned by COThermoFO can be overridden by providing a "input
\COThermoFOAliases.txt" file of the following form:

# Lines beginning with a # character are ignored
# All component id's should be double quoted ""
"CanonicalName1" "IdA" "IdB" "IdC"
"CanonicalName2" "IdD"
"CanonicalName3" "IdE" "IdF"
# etc.
This tells COThermoFO that if the physical properties package contains:

Using Physical Properties
for Simple Materials
• a component called "IdA", "IdB" or "IdC" then the COMPONENTS() method should return "CanonicalName1"
• a component called "IdD" then the COMPONENTS() method should return "CanonicalName2"
• a component called "IdE" or "IdF" then the COMPONENTS() method should return "CanonicalName3"

List of supported methods/properties
The full lists of methods/properties supported by COThermoFO are given in the tables below12.
To construct the name of the Foreign Object method corresponding to a given property it is sometimes necessary to
prefix the property name with a phase name ("Vapor", "Liquid" or "Solid"). e.g. to calculate the density of a liquid
at given conditions the Foreign Object method name will be "LiquidDensity". In contrast, the pure component
vapour pressures are obtained from gPROMS by calling the method "VaporPressure" which does not need any
additional prefix.

Note
The CAPE-OPEN standard does not mandate a fixed list of properties that any given property package
must support. As a result of this the methods usable by COThermoFO are package dependent. A list of the
properties a given package supports can be obtained by using the '-report' option flag to COThermoFO,
see Optional Flags to COThermoFO. In some cases a method corresponding to a property that is not
directly supported by a package, e.g. "LogKValues" is still usable because COThermoFO can calculate
it from one that is available, e.g. "KValues".

Table 2.6. Methods corresponding to CAPE-OPEN universal constants [4.12.2]
CAPE-OPEN Property

Units
2

Inputs

Result

StandardAccelerationOfGravity

m/s

None

9.80665

AvogadroConstant

1/mol

None

6.02214199(47)
x 1023

BoltzmannConstant

J/K

None

1.3806503(24)
x 10-23

MolarGasConstant

J/(mol.K)

None

8.314472(15)

Notes

Table 2.7. Methods corresponding to CAPE-OPEN constant properties [4.12.1]
CAPE-OPEN Property

Units

Inputs

Result

AcentricFactor

none

Vector

AssociationParameter

none

Vector

Born Radius

none

Vector

Charge

none

Vector

CriticalCompressibilityFactor

none

Vector

none

Vector

CriticalDensity

mol/m

CriticalPressure

none

Vector

CriticalTemperature

none

Vector

none

Vector

DiffusionVolume

m /mol

none

Vector

DipoleMoment

C.m

none

Vector

CriticalVolume

m /mol

Notes

The numbered references in the table titles refer to the corresponding table in the document "CAPE-OPEN Open Interface Specification:
Thermodynamic and Physical Properties Version 1.0" available at http://www.colan.org/index-33.html.

Using Physical Properties
for Simple Materials
CAPE-OPEN Property

Units

Inputs

Result

Notes

EnergyLennardJones

none

Vector

GyrationRadius

none

Vector

HeatOfFusionAtNormalFreezingPoint

J/mol

none

Vector

HeatOfVaporizationAtNormalBoilingPoint

J/mol

none

Vector

IdealGasEnthalpyOfFormationAt25C

J/mol

none

Vector

IdealGasGibbsFreeEnergyOfFormationAt25C J/mol

none

Vector

LengthLennardJones

none

Vector

none

Vector

LiquidVolumeAt25C

m /mol

none

Vector

MolecularWeight

g/mol

none

Vector

NormalBoilingPoint

none

Vector

NormalFreezingPoint

none

Vector

LiquidDensityAt25C

m
mol/m

0.25

Parachor

m kg /
s0.5mol

none

Vector

RefractiveIndex

none

Vector

SolubilityParameter

none

Vector

SpecificGravity

none

Vector

StandardEnthalpyAqueousDilution

J/mol

none

Vector

StandardEntropyGas

J/(mol.K)

none

Vector

StandardEntropyLiquid

J/(mol.K)

none

Vector

StandardEntropySolid

J/(mol.K)

none

Vector

StandardFormationEnthalpyGas

J/mol

none

Vector

StandardFormationEnthalpyLiquid

J/mol

none

Vector

StandardFormationEnthalpySolid

J/mol

none

Vector

StandardFreeFormationEnthalpyGas

J/mol

none

Vector

StandardFreeFormationEnthalpyLiquid

J/mol

none

Vector

StandardFreeFormationEnthalpySolid

J/mol

none

Vector

StandardGibbsAqueousDilution

J/mol

none

Vector

TriplePointPressure

none

Vector

TriplePointTemperature

VanderwaalsArea

none

Vector

none

Vector

none

Vector

m /mol

VanderwaalsVolume

m /mol

Table 2.8. Methods corresponding to CAPE-OPEN non-constant properties [4.12.3]
Method

Units

Inputs

Result

Notes

CompressibilityFactor

T,P,n

Scalar

Density

kg/m3

T,P,n

Scalar

d, p?

Energy

T,P,n

Scalar

b, e, p?

Enthalpy

T,P,n

Scalar

b, p?

Entropy

J/K

T,P,n

Scalar

b, p?

Expansivity

1/K

Vector

Using Physical Properties
for Simple Materials
Method

Units

Inputs

Result

Notes

FreeEnergy

T,P,n

Scalar

b, p?

Fugacity

T,P,n

Vector

FugacityCoefficient

T,P,n

Vector

GibbsFreeEnergy

T,P,n

Scalar

b, p?

GlassTransitionTemperature

Vector

HeatCapacity

J/K

T,P,n

Scalar

b, p?

HeatCapacityCV

J/K

T,P,n

Scalar

b, p?

HeatOfFusion

J/mol

Vector

HeatOfSolidSolidPhaseTransition

J/mol

Vector

HeatOfSublimation

J/mol

Vector

HeatOfVaporization

J/mol

Vector

HelmholtzFreeEnergy

T,P,n

Scalar

b, p?

IdealGasEnthalpy

J/mol

Vector

IdealGasHeatCapacity

J/mol

Vector

InternalEnergy

T,P,n

Scalar

b, e, p?, e

Kvalues

T,P,nl,nv

Vector

LiquidActivity

T,P,n

Vector

LiquidActivityCoefficient

T,P,n

Vector

LiquidExcessEnthalpy

T,P,n

Scalar

LogFugacityCoefficient

T,P,n

Vector

LogKvalues

T,P,nl,nv

Vector

MeltingPressure

Vector

PhaseFraction

mol/mol

T,P,n

Scalar

SolidSolidPhaseTransitionTemperature

Vector

SolidSolidPhaseTransitionPressure

Vector

SpeedOfSound

m/s

T,P,n

Scalar

SublimationPressure

Vector

SurfaceTension

N/m

T,P,nl,nv

Vector

ThermalConductivity

W/(m.K)

T,P,n

Scalar

VaporPressure

Vector

b, p!

VirialCoefficient

m /mol

Vector

Viscosity

Pa.s

T,P,n

Scalar

T,P,n

Scalar

b, p?

Vector

Volume

VolumeChangeUponMelting

m /mol

VolumeChangeUponSolidSolidPhaseTransition m /mol
VolumeChangeUponSublimation
VolumeChangeUponVaporization

m /mol
m /mol

Table 2.9. Methods corresponding to CAPE-OPEN flash calculations
Method
HSFlash

Units
-

Inputs
H,S,n

Result
Vector

Notes
b

Using Physical Properties
for Simple Materials
Method

Units

Inputs

Result

Notes

PHFlash

P,H,n

Vector

PSFlash

P,S,n

Vector

PTFlash

P,T,n

Vector

PVFlash

P,V,n

Vector

PVFFlash

P,VF,n

Vector

SVFlash

S,V,n

Vector

THFlash

T,H,n

Vector

TPFlash

T,P,n

Vector

TSFlash

T,S,n

Vector

TVFlash

T,V,n

Vector

TVFFlash

T,VF,n

Vector

UVFlash

U,V,n

Vector

Table 2.10. Other supported methods
Method

Units

Inputs

Result

BubblePressure

T,P,n

Scalar

BubblePressureCompositions

mol/mol

T,n

Vector

BubbleTemperature

P,n

Scalar

BubbleTemperatureCompositions

mol/mol

P,n

Vector

Components

None

Vector of
strings

CpCv

T,P,n

Scalar

DewPressure

T,P,n

Scalar

DewPressureCompositions

mol/mol

T,n

Vector

DewTemperature

P,n

Scalar

DewTemperatureCompositions

mol/mol

P,n

Vector

NumberOfComponents

None

Scalar

Notes
b
b

p!
b
b

Table 2.11. Notes:
1.

COThermoFO does not necessarily provide methods
corresponding to all of the CAPE-OPEN 1.0
properties. If we have missed one that you require (and
is supported by your physical properties package) then
let us know.

Scalar methods like "Enthalpy" return a single value,
typically corresponding to a property of the mixture.

Vector methods like "MolecularWeight" return a
vector of results, each element of which corresponds to
a different component in the mixture.
The exception are the "Flash" methods these return
a vector of 11 + 3 * NumberOfComponents
elements, arranged like so:

Using Physical Properties
for Simple Materials

Table 2.12.
Element(s)

Property

Temperature

Pressure

3 .. 2 + nocomp

Vapor molar fractions

3 + nocomp

Vapor enthalpy

4 + nocomp

Vapor molar amount

5 + nocomp

Vapor volume

6 + nocomp .. 5 + 2 *
nocomp

Liquid_1 molar fractions

6 + 2 * nocomp

Liquid_1 enthalpy

7 + 2 * nocomp

Liquid_1 molar amount

8 + 2 * nocomp

Liquid_1 volume

9 + 2 * nocomp .. 8 + 3 * Liquid_2 molar fractions
nocomp
9 + 3 * nocomp

Liquid_2 enthalpy

10 + 3 * nocomp

Liquid_2 molar amount

11 + 3 * nocomp

Liquid_2 volume

However currently only a single liquid phase is
supported so the last (nocomp + 3) elements of this
vector will always be set to 0.0.
4.

COThermoFO (like all gPROMS physical properties
foreign objects) deals in total quantities, not specific
quantities:
i.e. if you call "Enthalpy" with n where SUM(n) =
2 then you get the enthalpy of 2 mol (or kg) of the
mixture. If SUM(n) = 1 then you get the enthalpy
of 1 mol (or kg) which of course corresponds to the
specific quantity.

The inputs are:

Table 2.13.
E

Enthalpy (J)

Amount in liquid
phase, a vector of
"NumberOfComponents"
elements

Amount in vapour
phase, a vector of
"NumberOfComponents"
elements

Pressure (Pa)

Entropy (J)

Temperature (K)

Internal Energy (J)

Using Physical Properties
for Simple Materials
V

Volume (m3)

Vapor phase fraction
(mol/mol or kg/kg)

The current version of COThermoFO does not make
use of partial derivatives exposed by the underlying
property package. Where partial derivatives are
required by gPROMS they will be calculated by finite
differences.

Though the units of measurement of this property are
described in mole terms they and the returned value
depend on whether mole or mass basis is specified for
COThermoFO.

The units of "Density" are always kg/m3 even when
you specify mole basis for COThermoFO.

"Energy" and "InternalEnergy" are the same property,
the CAPE-OPEN standard calls it "Energy", but
Multiflash provides "InternalEnergy" as a synonym.

The name of this method may be prefixed with a phase
name ("Vapor", "Liquid" or "Solid"). If no prefix is
specified then the overall quantity is calculated.

The name of this method must be prefixed with a
phase name.

The COThermoFO Test Tool
To help users and PSE support staff diagnose interoperability issues between COThermoFO and CAPE-OPEN
compliant property packages/systems the Windows version of gPROMS comes with a command-line utility called
COThermoFOTestTool.exe.
This utility uses the COThermoFO to perform a set of physical property calculations on a CAPE-OPEN property
package/system and generates a report of the successes and failures. The calculations to perform, and the expected
results are described by an XML text file.
COThermoFOTestTool.exe [-ignoreresults] xmlFile
-ignoreresults

only test that the FO method calls are succeeding, not that they are returning the expected
value

xmlFile

file containing an XML description of the tests to perform, the format of which is described
below

Using Physical Properties
for Simple Materials

Example 2.1. Example COThermoFOTestTool XML file

H2O(aq)
[VL 2]
HCL(vap) <=> HCL(aq)

IONIC EQUILIBRIA
================
[IE 1]
HCL(aq) <=> H(+) + CL(-)
[IE 2]
H2O <=> OH(-) + H(+)

SOLID-LIQUID (DISSOCIATION) EQUILIBRIA
======================================
[SD 1]
NACL(ppt) <=> NA(+) + CL(-)
[SD 2]
NAOH.1H2O <=> H2O + OH(-) +
[SD 3]
NAOH(ppt) <=> OH(-) + NA(+)

NA(+)

An example of an ESR file is given in the listing above. As can be seen, it contains the details of the species present
(names and phases) and the vapour-liquid equilibria, liquid phase reactions and solid dissociation reactions that
take place in the system.

Caution
Always study the information in the ESR file carefully to ensure that gPROMS' interpretation of your
chemistry file is indeed what you intended to specify!

Error handling in the OLI interface
In general, errors occur in two phases of the simulation in gPROMS: initialisation and calculations.
The initialisation of an OLI Foreign Object consists of loading the chemistry model file (.dbs file) and checking
all the Foreign Object methods used in your gPROMS Models. At the end of a successful loading of the chemistry
model file, an electrolyte system report file will be generated. Any error messages that arise from this step will
be printed on the screen. A common error will be the inability to locate the chemistry model file specified. Please
check that either the full pathname of the file or the pathname relative to the gPROMS export directory is given.
The initialisation step will also involve checking all the methods used in the gPROMS Models. Any errors detected
here will also be printed to the screen. Please use the ESR file generated to help in locating errors. Also, check
that the names of the methods are exactly as given in first table in Electrolytic physical property methods.
The second type of errors arise during the gPROMS Process initialisation and integration. All error messages will
be printed on the screen.

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Viewing Cond Desc               : Reference Viewing Condition in IEC61966-2.1
Viewing Cond Illuminant         : 19.6445 20.3718 16.8089
Viewing Cond Surround           : 3.92889 4.07439 3.36179
Viewing Cond Illuminant Type    : D50
Luminance                       : 76.03647 80 87.12462
Measurement Observer            : CIE 1931
Measurement Backing             : 0 0 0
Measurement Geometry            : Unknown
Measurement Flare               : 0.999%
Measurement Illuminant          : D65
Technology                      : Cathode Ray Tube Display
Red Tone Reproduction Curve     : (Binary data 2060 bytes, use -b option to extract)
Green Tone Reproduction Curve   : (Binary data 2060 bytes, use -b option to extract)
Blue Tone Reproduction Curve    : (Binary data 2060 bytes, use -b option to extract)
Format                          : application/pdf
Date                            : 2012:06:06 15:32:17+02:00
PDF Version                     : 1.4
Producer                        : Apache FOP Version svn-trunk
Create Date                     : 2012:06:06 15:32:17+02:00
Creator Tool                    : Apache FOP Version svn-trunk
Metadata Date                   : 2012:06:06 15:32:17+02:00
Language                        : en
Page Mode                       : UseOutlines
Creator                         : Apache FOP Version svn-trunk

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G PROMS Physical Properties Guide

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