8.1. Basic Tutorials

The key modelling concepts in DAE Tools:

What’s the time? (AKA: Hello world!) Importing DAE Tools pyDAE module(s), units and variable types developing models, setting up a simulation, declaring auxiliary objects (DAE solver, data reporter, log), simulation run-time options, running a smulation.
Tutorial 1 Using distribution domains, distributing parameters/variables/equations on domains, using derivative functions (dt, d, d2), setting boundary and initial conditions.
Tutorial 2 Using arrays (discrete distribution domains), specifying degrees of freedom, setting initial guesses.
Tutorial 3 Declaring arrays of variable values (Array function) and using functions that operate on them arrays, using the Constant function, making non-uniform grids.
Tutorial 6 Using ports, making port connections, declaring components (instances of other models).
Tutorial 10 Saving and restoring initialisation files, evaluating integrals.

Support for discrete systems:

Tutorial 4 Declaring discontinuous equations (symmetrical state transition networks: daeIF statements).
Tutorial 5 Declaring discontinuous equations (non-symmetrical state transition networks: daeSTN statements).
Tutorial 13 Using event ports, handling events using ON_CONDITION() and ON_EVENT() functions, and declaring user defined actions.
Tutorial 15 Declaring nested state transitions.

The simulation options:

Tutorial 7 Making user-defined operating procedures, resetting the values of degrees of freedom and resetting initial conditions.

Data reporting:

Tutorial 8 Using data reporters to write the results into files (Matlab, MS Excel, JSON, XML, HDF5, VTK, Pandas), developing custom data reporters.

DAE and LA solvers:

Tutorial 9 Using available linear equations solvers (SuperLU, SuperLU_MT, Trilinos Amesos, IntelPardiso, Pardiso).
Tutorial 11 Using iterative linear equations solvers (Trilinos AztecOO) and preconditioners (built-in AztecOO, Ifpack, ML).
Tutorial 12 Using SuperLU and SuperLU_MT solvers and their options.

External functions:

Tutorial 14 Declaring and using external functions.

Logging:

Tutorial 17 Using TCPIP Log and TCPIPLogServer.

Interoperability with NumPy:

Tutorial 16 Using DAE Tools variables and NumPy functions to solve a simple stationary 1D heat conduction by manually assembling Finite Element stiffness matrix and load vector.
Tutorial 18 Using DAE Tools variables and NumPy functions to generate and solve a simple ODE system.

Thermophysical property packages:

Tutorial 19 Using thermophysical property packages in DAE Tools.

Sensitivity analysis:

Tutorial 20 Using the sensitivity analysis in DAE Tools.
Tutorial 21 Benchmark for the first order differential equations with constant coefficients.

8.1.1. What’s the time? (AKA: Hello world!)

What is the time? (AKA Hello world!) is a very simple model. The model consists of a single variable (called ‘time’) and a single differential equation:

d(time)/dt = 1

This way, the value of the variable ‘time’ is equal to the elapsed time in the simulation at any moment.

This tutorial presents the basic structure of daeModel and daeSimulation classes. A typical DAETools simulation requires the following 8 tasks:

  1. Importing DAE Tools pyDAE module(s)
  2. Importing or declaration of units and variable types (unit and daeVariableType classes)
  3. Developing a model by deriving a class from the base daeModel class and:
    • Declaring domains, parameters and variables in the daeModel.__init__ function
    • Declaring equations and their residual expressions in the daeModel.DeclareEquations function
  4. Setting up a simulation by deriving a class from the base daeSimulation class and:
    • Specifying a model to be used in the simulation in the daeSimulation.__init__ function
    • Setting the values of parameters in the daeSimulation.SetUpParametersAndDomains function
    • Setting initial conditions in the daeSimulation.SetUpVariables function
  5. Declaring auxiliary objects required for the simulation
    • DAE solver object
    • Data reporter object
    • Log object
  6. Setting the run-time options for the simulation:
    • ReportingInterval
    • TimeHorizon
  7. Connecting a data reporter
  8. Initializing, running and finalizing the simulation

The ‘time’ variable plot:

_images/whats_the_time-results.png

Files

Model report whats_the_time.xml
Runtime model report whats_the_time-rt.xml
Source code whats_the_time.py

8.1.2. Tutorial 1

This tutorial introduces several new concepts:

  • Distribution domains
  • Distributed parameters, variables and equations
  • Setting boundary conditions (Neumann and Dirichlet type)
  • Setting initial conditions

In this example we model a simple heat conduction problem: a conduction through a very thin, rectangular copper plate.

For this problem, we need a two-dimensional Cartesian grid (x,y) (here, for simplicity, divided into 10 x 10 segments):

 y axis
    ^
    |
Ly -| L T T T T T T T T T R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
    | L + + + + + + + + + R
 0 -| L B B B B B B B B B R
    --|-------------------|-------> x axis
      0                   Lx

Points ‘B’ at the bottom edge of the plate (for y = 0), and the points ‘T’ at the top edge of the plate (for y = Ly) represent the points where the heat is applied.

The plate is considered insulated at the left (x = 0) and the right edges (x = Lx) of the plate (points ‘L’ and ‘R’). To model this type of problem, we have to write a heat balance equation for all interior points except the left, right, top and bottom edges, where we need to specify boundary conditions.

In this problem we have to define two distribution domains:

  • x (x axis, length Lx = 0.1 m)
  • y (y axis, length Ly = 0.1 m)

the following parameters:

  • rho: copper density, 8960 kg/m3
  • cp: copper specific heat capacity, 385 J/(kgK)
  • k: copper heat conductivity, 401 W/(mK)
  • Qb: heat flux at the bottom edge, 1E6 W/m2 (or 100 W/cm2)
  • Tt: temperature at the top edge, 300 K

and a single variable:

  • T: the temperature of the plate (distributed on x and y domains)

The model consists of 5 equations (1 distributed equation + 4 boundary conditions):

  1. Heat balance:

    rho * cp * dT(x,y)/dt = k * [d2T(x,y)/dx2 + d2T(x,y)/dy2];  x in (0, Lx), y in (0, Ly)
    
  2. Neumann boundary conditions at the bottom edge:

    -k * dT(x,y)/dy = Qb;  x in (0, Lx), y = 0
    
  3. Dirichlet boundary conditions at the top edge:

    T(x,y) = Tt;  x in (0, Lx), y = Ly
    
  4. Neumann boundary conditions at the left edge (insulated):

    dT(x,y)/dx = 0;  y in [0, Ly], x = 0
    
  5. Neumann boundary conditions at the right edge (insulated):

    dT(x,y)/dx = 0;  y in [0, Ly], x = Lx
    

The temperature plot (at t=100s, x=0.5, y=*):

_images/tutorial1-results.png

Files

Model report tutorial1.xml
Runtime model report tutorial1-rt.xml
Source code tutorial1.py

8.1.3. Tutorial 2

This tutorial introduces the following concepts:

  • Arrays (discrete distribution domains)
  • Distributed parameters
  • Making equations more readable
  • Degrees of freedom
  • Setting an initial guess for variables (used by a DAE solver during an initial phase)

The model in this example is very similar to the model used in the tutorial 1. The differences are:

  • The heat capacity is temperature dependent
  • Different boundary conditions are applied

The temperature plot (at t=100s, x=0.5, y=*):

_images/tutorial2-results.png

Files

Model report tutorial2.xml
Runtime model report tutorial2-rt.xml
Source code tutorial2.py

8.1.4. Tutorial 3

This tutorial introduces the following concepts:

  • Arrays of variable values
  • Functions that operate on arrays of values
  • Functions that create constants and arrays of constant values (Constant and Array)
  • Non-uniform domain grids

The model in this example is identical to the model used in the tutorial 1. Some additional equations that calculate the total flux at the bottom edge are added to illustrate the array functions.

The temperature plot (at t=100, x=0.5, y=*):

_images/tutorial3-results.png

The average temperature plot (considering the whole x-y domain):

_images/tutorial3-results2.png

Files

Model report tutorial3.xml
Runtime model report tutorial3-rt.xml
Source code tutorial3.py

8.1.5. Tutorial 4

This tutorial introduces the following concepts:

  • Discontinuous equations (symmetrical state transition networks: daeIF statements)

In this example we model a very simple heat transfer problem where a small piece of copper is at one side exposed to the source of heat and at the other to the surroundings.

The lumped heat balance is given by the following equation:

rho * cp * dT/dt - Qin = h * A * (T - Tsurr)

where Qin is the power of the heater, h is the heat transfer coefficient, A is the surface area and Tsurr is the temperature of the surrounding air.

The process starts at the temperature of the metal of 283K. The metal is allowed to warm up for 200 seconds, when the heat source is removed and the metal cools down slowly to the ambient temperature.

This can be modelled using the following symmetrical state transition network:

IF t < 200
  Qin = 1500 W
ELSE
  Qin = 0 W

The temperature plot:

_images/tutorial4-results.png

Files

Model report tutorial4.xml
Runtime model report tutorial4-rt.xml
Source code tutorial4.py

8.1.6. Tutorial 5

This tutorial introduces the following concepts:

  • Discontinuous equations (non-symmetrical state transition networks: daeSTN statements)

In this example we use the same heat transfer problem as in the tutorial 4. Again we have a piece of copper which is at one side exposed to the source of heat and at the other to the surroundings.

The process starts at the temperature of 283K. The metal is allowed to warm up, and then its temperature is kept in the interval (320K - 340K) for 350 seconds. This is performed by switching the heater on when the temperature drops to 320K and by switching the heater off when the temperature reaches 340K. After 350s the heat source is permanently switched off and the metal is allowed to slowly cool down to the ambient temperature.

This can be modelled using the following non-symmetrical state transition network:

STN Regulator
  case Heating:
    Qin = 1500 W
    on condition T > 340K switch to Regulator.Cooling
    on condition t > 350s switch to Regulator.HeaterOff

  case Cooling:
    Qin = 0 W
    on condition T < 320K switch to Regulator.Heating
    on condition t > 350s switch to Regulator.HeaterOff

  case HeaterOff:
    Qin = 0 W

The temperature plot:

_images/tutorial5-results.png

Files

Model report tutorial5.xml
Runtime model report tutorial5-rt.xml
Source code tutorial5.py

8.1.7. Tutorial 6

This tutorial introduces the following concepts:

  • Ports
  • Port connections
  • Units (instances of other models)

A simple port type ‘portSimple’ is defined which contains only one variable ‘t’. Two models ‘modPortIn’ and ‘modPortOut’ are defined, each having one port of type ‘portSimple’. The wrapper model ‘modTutorial’ instantiate these two models as its units and connects them by connecting their ports.

Files

Model report tutorial6.xml
Runtime model report tutorial6-rt.xml
Source code tutorial6.py

8.1.8. Tutorial 7

This tutorial introduces the following concepts:

  • User-defined schedules (operating procedures)
  • Resetting of degrees of freedom
  • Resetting of initial conditions

In this example we use the same heat transfer problem as in the tutorial 4. The input power of the heater is defined as a variable. Since there is no equation defined to calculate the value of the input power, the system contains N variables but only N-1 equations. To create a well-posed DAE system one of the variable needs to be “fixed”. However the choice of variables is not arbitrary and in this example the only variable that can be fixed is Qin. Thus, the Qin variable represents a degree of freedom (DOF). Its value will be fixed at the beginning of the simulation and later manipulated in the user-defined schedule in the overloaded function daeSimulation.Run().

The plot of the inlet power:

_images/tutorial7-results.png

The temperature plot:

_images/tutorial7-results2.png

Files

Model report tutorial7.xml
Runtime model report tutorial7-rt.xml
Source code tutorial7.py

8.1.9. Tutorial 8

This tutorial introduces the following concepts:

  • Data reporters and exporting results into the following file formats:
    • Matlab MAT file (requires python-scipy package)
    • MS Excel .xls file (requires python-xlwt package)
    • JSON file (no third party dependencies)
    • VTK file (requires pyevtk and vtk packages)
    • XML file (requires python-lxml package)
    • HDF5 file (requires python-h5py package)
    • Pandas dataset (requires python-pandas package)
  • Implementation of user-defined data reporters
  • daeDelegateDataReporter

Some time it is not enough to send the results to the DAE Plotter but it is desirable to export them into a specified file format (i.e. for use in other programs). For that purpose, daetools provide a range of data reporters that save the simulation results in various formats. In adddition, daetools allow implementation of custom, user-defined data reporters. As an example, a user-defined data reporter is developed to save the results into a plain text file (after the simulation is finished). Obviously, the data can be processed in any other fashion. Moreover, in certain situation it is required to process the results in more than one way. The daeDelegateDataReporter can be used in those cases. It has the same interface and the functionality like all data reporters. However, it does not do any data processing itself but calls the corresponding functions of data reporters which are added to it using the function AddDataReporter. This way it is possible, at the same time, to send the results to the DAE Plotter and save them into a file (or process the data in some other ways). In this example the results are processed in 10 different ways at the same time.

The model used in this example is very similar to the model in the tutorials 4 and 5.

Files

Model report tutorial8.xml
Runtime model report tutorial8-rt.xml
Source code tutorial8.py

8.1.10. Tutorial 9

This tutorial introduces the following concepts:

  • Third party direct linear equations solvers

Currently there are the following linear equations solvers available:

  • SuperLU: sequential sparse direct solver defined in pySuperLU module (BSD licence)
  • SuperLU_MT: multi-threaded sparse direct solver defined in pySuperLU_MT module (BSD licence)
  • Trilinos Amesos: sequential sparse direct solver defined in pyTrilinos module (GNU Lesser GPL)
  • IntelPardiso: multi-threaded sparse direct solver defined in pyIntelPardiso module (proprietary)
  • Pardiso: multi-threaded sparse direct solver defined in pyPardiso module (proprietary)

In this example we use the same conduction problem as in the tutorial 1.

The temperature plot (at t=100s, x=0.5, y=*):

_images/tutorial9-results.png

Files

Model report tutorial9.xml
Runtime model report tutorial9-rt.xml
Source code tutorial9.py

8.1.11. Tutorial 10

This tutorial introduces the following concepts:

  • Initialization files
  • Domains which bounds depend on parameter values
  • Evaluation of integrals

In this example we use the same conduction problem as in the tutorial 1.

Files

Model report tutorial10.xml
Runtime model report tutorial10-rt.xml
Source code tutorial10.py

8.1.12. Tutorial 11

This tutorial describes the use of iterative linear solvers (AztecOO from the Trilinos project) with different preconditioners (built-in AztecOO, Ifpack or ML) and corresponding solver options. Also, the range of Trilins Amesos solver options are shown.

The model is very similar to the model in tutorial 1, except for the different boundary conditions and that the equations are written in a different way to maximise the number of items around the diagonal (creating the problem with the diagonally dominant matrix). These type of systems can be solved using very simple preconditioners such as Jacobi. To do so, the interoperability with the NumPy package has been exploited and the package itertools used to iterate through the distribution domains in x and y directions.

The equations are distributed in such a way that the following incidence matrix is obtained:

|XXX                                 |
| X     X     X                      |
|  X     X     X                     |
|   X     X     X                    |
|    X     X     X                   |
|   XXX                              |
|      XXX                           |
| X    XXX    X                      |
|  X    XXX    X                     |
|   X    XXX    X                    |
|    X    XXX    X                   |
|         XXX                        |
|            XXX                     |
|       X    XXX    X                |
|        X    XXX    X               |
|         X    XXX    X              |
|          X    XXX    X             |
|               XXX                  |
|                  XXX               |
|             X    XXX    X          |
|              X    XXX    X         |
|               X    XXX    X        |
|                X    XXX    X       |
|                     XXX            |
|                        XXX         |
|                   X    XXX    X    |
|                    X    XXX    X   |
|                     X    XXX    X  |
|                      X    XXX    X |
|                           XXX      |
|                              XXX   |
|                   X     X     X    |
|                    X     X     X   |
|                     X     X     X  |
|                      X     X     X |
|                                 XXX|

The temperature plot (at t=100s, x=0.5, y=*):

_images/tutorial11-results.png

Files

Model report tutorial11.xml
Runtime model report tutorial11-rt.xml
Source code tutorial11.py

8.1.13. Tutorial 12

This tutorial describes the use and available options for superLU direct linear solvers:

  • Sequential: superLU
  • Multithreaded (OpenMP/posix threads): superLU_MT

The model is the same as the model in tutorial 1, except for the different boundary conditions.

The temperature plot (at t=100s, x=0.5, y=*):

_images/tutorial12-results.png

Files

Model report tutorial12.xml
Runtime model report tutorial12-rt.xml
Source code tutorial12.py

8.1.14. Tutorial 13

This tutorial introduces the following concepts:

  • The event ports
  • ON_CONDITION() function illustrating the types of actions that can be executed during state transitions
  • ON_EVENT() function illustrating the types of actions that can be executed when an event is triggered
  • User defined actions

In this example we use the very similar model as in the tutorial 5.

The simulation output should show the following messages at t=100s and t=350s:

...
********************************************************
simpleUserAction2 message:
This message should be fired when the time is 100s.
********************************************************
...
********************************************************
simpleUserAction executed; input data = 427.464093129832
********************************************************
...

The plot of the ‘event’ variable:

_images/tutorial13-results.png

The temperature plot:

_images/tutorial13-results2.png

Files

Model report tutorial13.xml
Runtime model report tutorial13-rt.xml
Source code tutorial13.py

8.1.15. Tutorial 14

In this tutorial we introduce the external functions concept that can handle and execute functions in external libraries. The daeScalarExternalFunction-derived external function object is used to calculate the heat transferred and to interpolate a set of values using the scipy.interpolate.interp1d object.

In this example we use the same model as in the tutorial 5 with few additional equations.

The simulation output should show the following messages at the end of simulation:

...
scipy.interp1d statistics:
  interp1d called 1703 times (cache value used 770 times)

The plot of the ‘Heat_ext’ variable:

_images/tutorial14-results.png

The plot of the ‘Value_interp’ variable:

_images/tutorial14-results2.png

Files

Model report tutorial14.xml
Runtime model report tutorial14-rt.xml
Source code tutorial14.py

8.1.16. Tutorial 15

This tutorial introduces the following concepts:

  • Nested state transitions

In this example we use the same model as in the tutorial 4 with the more complex STN:

IF t < 200
  IF 0 <= t < 100
     IF 0 <= t < 50
       Qin = 1600 W
     ELSE
       Qin = 1500 W
  ELSE
    Qin = 1400 W

ELSE IF 200 <= t < 300
  Qin = 1300 W

ELSE
  Qin = 0 W

The plot of the ‘Qin’ variable:

_images/tutorial15-results.png

The temperature plot:

_images/tutorial15-results2.png

Files

Model report tutorial15.xml
Runtime model report tutorial15-rt.xml
Source code tutorial15.py

8.1.17. Tutorial 16

This tutorial shows how to use DAE Tools objects with NumPy arrays to solve a simple stationary heat conduction in one dimension using the Finite Elements method with linear elements and two ways of manually assembling a stiffness matrix/load vector:

d2T(x)/dx2 = F(x);  x in (0, Lx)

Linear finite elements discretisation and simple FE matrix assembly:

                  phi                 phi
                     (k-1)               (k)
                     
                    *                   *             
                  * | *               * | *            
                *   |   *           *   |   *          
              *     |     *       *     |     *        
            *       |       *   *       |       *      
          *         |         *         |         *        
        *           |       *   *       |           *      
      *             |     *       *     |             *    
    *               |   *           *   |               *  
  *                 | *  element (k)  * |                 *
*-------------------*+++++++++++++++++++*-------------------*-
                    x                   x
                     (k-i                (k)
                   
                    \_________ _________/
                              |
                              dx

The comparison of the analytical solution and two ways of assembling the system is given in the following plot:

_images/tutorial16-results.png

Files

Model report tutorial16.xml
Runtime model report tutorial16-rt.xml
Source code tutorial16.py

8.1.18. Tutorial 17

This tutorial introduces the following concepts:

  • TCPIP Log and TCPIPLogServer

In this example we use the same heat transfer problem as in the tutorial 7.

The screenshot of the TCP/IP log server:

_images/tutorial17-screenshot.png

The temperature plot:

_images/tutorial17-results.png

Files

Model report tutorial17.xml
Runtime model report tutorial17-rt.xml
Source code tutorial17.py

8.1.19. Tutorial 18

This tutorial shows one more problem solved using the NumPy arrays that operate on DAE Tools variables. The model is taken from the Sundials ARKODE (ark_analytic_sys.cpp). The ODE system is defined by the following system of equations:

dy/dt = A*y

where:

A = V * D * Vi
V = [1 -1 1; -1 2 1; 0 -1 2];
Vi = 0.25 * [5 1 -3; 2 2 -2; 1 1 1];
D = [-0.5 0 0; 0 -0.1 0; 0 0 lam];

lam is a large negative number.

The analytical solution to this problem is:

Y(t) = V*exp(D*t)*Vi*Y0

for t in the interval [0.0, 0.05], with initial condition y(0) = [1,1,1]’.

The stiffness of the problem is directly proportional to the value of “lamda”. The value of lamda should be negative to result in a well-posed ODE; for values with magnitude larger than 100 the problem becomes quite stiff.

In this example, we choose lamda = -100.

The solution:

lamda = -100
reltol = 1e-06
abstol = 1e-10

--------------------------------------
   t        y0        y1        y2
--------------------------------------
 0.0050   0.70327   0.70627   0.41004
 0.0100   0.52267   0.52865   0.05231
 0.0150   0.41249   0.42145  -0.16456
 0.0200   0.34504   0.35696  -0.29600
 0.0250   0.30349   0.31838  -0.37563
 0.0300   0.27767   0.29551  -0.42383
 0.0350   0.26138   0.28216  -0.45296
 0.0400   0.25088   0.27459  -0.47053
 0.0450   0.24389   0.27053  -0.48109
 0.0500   0.23903   0.26858  -0.48740
--------------------------------------

The plot of the ‘y0’, ‘y1’, ‘y2’ variables:

_images/tutorial18-results.png

Files

Model report tutorial18.xml
Runtime model report tutorial18-rt.xml
Source code tutorial18.py

8.1.20. Tutorial 19

This tutorial introduces the thermo physical property packages.

Since there are many thermo packages with a very different API the CapeOpen standard has been adopted in daetools. This way, all thermo packages implementing the CapeOpen thermo interfaces are automatically vailable to daetools. Those which do not are wrapped by the class with the CapeOpen conforming API. At the moment, two types of thermophysical property packages are implemented:

  • Any CapeOpen v1.1 thermo package (available only in Windows)
  • CoolProp thermo package (available for all platforms) wrapped in the class with the CapeOpen interface.

The central point is the daeThermoPhysicalPropertyPackage class. It can load any COM component that implements CapeOpen 1.1 ICapeThermoPropertyPackageManager interface or the CoolProp thermo package.

The framework provides low-level functions (specified in the CapeOpen standard) in the daeThermoPhysicalPropertyPackage class and the higher-level functions in the auxiliary daeThermoPackage class defined in the daetools/pyDAE/thermo_packages.py file. The low-level functions are defined in the ICapeThermoCoumpounds and ICapeThermoPropertyRoutine CapeOpen interfaces. These functions come in two flavours:

  1. The ordinary functions return adouble/adouble_array objects and can only be used to specify equations:
    • GetCompoundConstant (from ICapeThermoCoumpounds interface)
    • GetTDependentProperty (from ICapeThermoCoumpounds interface)
    • GetPDependentProperty (from ICapeThermoCoumpounds interface)
    • CalcSinglePhaseScalarProperty (from ICapeThermoPropertyRoutine interface: scalar version)
    • CalcSinglePhaseVectorProperty (from ICapeThermoPropertyRoutine interface: vector version)
    • CalcTwoPhaseScalarProperty (from ICapeThermoPropertyRoutine interface: scalar version)
    • CalcTwoPhaseVectorProperty (from ICapeThermoPropertyRoutine interface: vector version)
  2. The functions starting with the underscores can be used for calculations (they use and return float values):
    • _GetCompoundConstant
    • _GetTDependentProperty
    • _GetPDependentProperty
    • _CalcSinglePhaseScalarProperty
    • _CalcSinglePhaseVectorProperty
    • _CalcTwoPhaseScalarProperty
    • _CalcTwoPhaseVectorProperty

The daeThermoPackage auxiliary class offers functions to calculate specified properties, for instance:

  • Transport properties:
    • cp, kappa, mu, Dab (heat capacity, thermal conductivity, dynamic viscosity, diffusion coefficient)
  • Thermodynamic properties:
    • rho
    • h, s, G, H, I (enthalpy, entropy, gibbs/helmholtz/internal energy)
    • h_E, s_E, G_E, H_E, I_E, V_E (excess enthalpy, entropy, gibbs/helmholtz/internal energy, volume)
    • f and phi (fugacity and coefficient of fugacity)
    • a and gamma (activity and the coefficient of activity)
    • z (compressibility factor)
    • K, surfaceTension (ratio of fugacity coefficients and the surface tension)
Nota bene:
Some of the above functions return scalars while the others return arrays of values. Check the thermo_packages.py file for details.

All functions return properties in the SI units (as specified in the CapeOpen 1.1 standard).

Known issues:

  • Many properties from the CapeOpen standard are not supported by all thermo packages.
  • CalcEquilibrium from the ICapeThermoEquilibriumRoutine is not supported.
  • CoolProp does not provide transport models for many compounds.
  • The function calls are NOT thread safe.
  • The code generation will NOT work for models using the thermo packages.
  • Some CapeOpen thermo packags refuse to return properties for mass basis (i.e. density).

In this tutorial, we use a very simple model: a quantity of liquid (water + ethanol mixture) is heated using the constant input power. The model uses a thermo package to calculate the commonly used transport properties such as specific heat capacity, thermal conductivity, dynamic viscosity and binary diffusion coefficients. First, the low-level functions are tested for CapeOpen and CoolProp packages in the test_single_phase, test_two_phase, test_coolprop_single_phase functions. The results depend on the options selected in the CapeOpen package (equation of state, etc.). Then, the model that uses a thermo package is simulated.

The plot of the specific heat capacity as a function of temperature:

_images/tutorial19-results.png
Nota bene:
There is a difference between results in Windows and other platforms since the CapeOpen thermo packages are available only in Windows.

Files

Model report tutorial19.xml
Runtime model report tutorial19-rt.xml
Source code tutorial19.py

8.1.21. Tutorial 20

This tutorial illustrates the sensitivity analysis features in DAE Tools.

This model has one state variable (T) and one degree of freedom (Qin). Qin is set as a parameter for sensitivity analysis.

The sensitivity analysis is enabled and the sensitivities can be reported to the data reporter like any ordinary variable by setting the boolean property simulation.ReportSensitivities to True.

Raw sensitivity matrices can be saved into a specified directory using the simulation.SensitivityDataDirectory property (before a call to Initialize). The sensitivity matrics are saved in .mmx coordinate format where the first dimensions is Nparameters and second Nvariables: S[Np, Nvars].

The plot of the sensitivity of T per Qin:

_images/tutorial20-results.png

Files

Model report tutorial20.xml
Runtime model report tutorial20-rt.xml
Source code tutorial20.py

8.1.22. Tutorial 21

This tutorial illustrates the additional sensitivity analysis features. Here, the numerical sensitivities for the Constant coefficient first order equations are compared to the available analytical solution.

The sensitivity analysis is enabled and the sensitivities are reported to the data reporter. The sensitivity data can be obtained in two ways:

  • Directly from the DAE solver in the user-defined Run function using the DAESolver.SensitivityMatrix property.
  • From the data reporter as any ordinary variable.

The comparison between the numerical and the analytical sensitivities:

_images/tutorial21-results.png

Files

Model report tutorial21.xml
Runtime model report tutorial21-rt.xml
Source code tutorial21.py