SurfaceTension.SurfaceTension Namespace Reference

Surrogate Function, Surrogate Model templates and Model Recipe. More...

Data Structures
class	SurfaceTensionExactSim
	Recipe for PCSAFT Surface Tension Application. More...

Variables
	blowing_agents
	(MoDeNa) Index Set for the Blowing Agents that are valid for the model More...
	monomers
	(MoDeNa) Index Set for the Monomers that are valid for the model More...
	surfactant
	(MoDeNa) Index Set for the Surfactants that are valid for the model More...
	f
	(MoDeNa) Surrogate Function Template More...
	m
	(MoDeNa) Surrogate Model Template (Air, THF) More...
	m2
	(MoDeNa) Surrogate Model Template (Air, PU) More...

Detailed Description

Surrogate Function, Surrogate Model templates and Model Recipe.

Author

Jonas Mairhofer

Copyright

2014-2016, MoDeNa Project. GNU Public License.

Surface Tension python module.

Contains the following:

The FireTask which controls the call of the detailed model. This detailed model is called at the very beginning of the simulation in order to generate initial data points which can be used to fit the parameters of the surrogate model and during a running simulation as soon as the Surface Tension model is called with input parameters which lie outside the range the parameters of the surrogate model was so far fitted for. This FireTask is stored in the class "SurfaceTensionExactSim" and a more detailed description of the detailed model can be found in the description of this class.

Furthermore, this module contains the code of the surrogate model function as well as the definitions of its input and output values and its fittable parameters. Care should be taken to set reasonable bounds for these variables.

Also, this module contains the backward mapping model. This model consits of the surrogate model function, an initialisation strategy, the out of bounds strategy and the parameter fitting strategy. The initialisation strategy defines the initial data points where the detailed model will be evaluated at simulation start for an initial fit of the surrogate model parameters. The out of bounds strategy determines, how many new points and where to place these new points, once the Surface Tension model is called for input values outside of the fitted range. The parameter fitting strategy defines tolerances and maximal iterations which are passed to the numerical solver which performs the actual fitting of the surrogate model parameters.

Variable Documentation

blowing_agents

SurfaceTension.SurfaceTension.blowing_agents

Initial value:

=  IndexSet(
    name= 'blowing_agents',
    names= [ 'AIR', 'CO2']
)

(MoDeNa) Index Set for the Blowing Agents that are valid for the model

The index set contains two elements:

\[ \mathbb{A} = \left\{ \text{Air}, \text{CO2} \right\} \]

Definition at line 84 of file SurfaceTension.py.

f

SurfaceTension.SurfaceTension.f

Initial value:

=  CFunction(
    Ccode= ,
    inputs={
        'T': { 'min': 270.0, 'max': 550.0 },
    },
    outputs={
        'ST': { 'min': 9e99, 'max': -9e99, 'argPos': 0 },
    },
    parameters={
        'param0': { 'min': -1E10, 'max': 1E10, 'argPos': 0 },
        'param1': { 'min': -1E10, 'max': 1E10, 'argPos': 1 },
        'param2': { 'min': -1E10, 'max': 1E10, 'argPos': 2 },
    },
    species = {
        'A' : blowing_agents,
        'B' : monomers,
        'C' : surfactant,
    }
)

(MoDeNa) Surrogate Function Template

The surrogate function is an indexed function of the form:

\[ \hat{\mathcal{M}} := f_{A,B,C}(T; \theta_1, \theta_2, \theta_3) \quad;\quad 270 \leq T \leq 550 \quad A\in\mathbb{A} \quad B\in \mathbb{B} \quad C\in \mathbb{C} \]

Where \(\mathbb{A}\) and \(\mathbb{B}\) respectively are the index sets blowing_agents and monomers.

\[ f_{A,B}(T; \theta_1, \theta_2, \theta_3) := \theta_1 \cdot T + \theta_2 \cdot T^2 + \theta_3 \cdot T^3 \]

Attention

Look here

Precondition

Note

Todo:

Check if parameter bounds are reasonable

Warning

Definition at line 227 of file SurfaceTension.py.

m

SurfaceTension.SurfaceTension.m

Initial value:

=  BackwardMappingModel(
    _id= 'SurfaceTension[A=AIR,B=PU,C=surfactant]',
    surrogateFunction= f,
    exactTask= SurfaceTensionExactSim(),
    substituteModels= [ ],
    initialisationStrategy= Strategy.InitialPoints(
        initialPoints=
        {
            'T': [290.0, 300.0, 350.0, 500.0],
        },
    ),
    outOfBoundsStrategy= Strategy.ExtendSpaceStochasticSampling(
        nNewPoints= 4
    ),
    parameterFittingStrategy= Strategy.NonLinFitWithErrorContol(
        testDataPercentage= 0.2,
        maxError= 1e-0,
        improveErrorStrategy= Strategy.StochasticSampling(
            nNewPoints= 2
        ),
        maxIterations= 5 # Currently not used
    ),
)

(MoDeNa) Surrogate Model Template (Air, THF)

The surrogate model is defined for the indices "Air" and "THF":

\[ \hat{\mathcal{M}} := f_{\text{Air},\text{THF},\text{surfactant}}( T; \theta_1, \theta_2, \theta_3) \]

Attention

Look here

Precondition

Note

Todo:

Warning

Bug:

Definition at line 282 of file SurfaceTension.py.

m2

SurfaceTension.SurfaceTension.m2

Initial value:

=  BackwardMappingModel(
    _id= 'SurfaceTension[A=AIR,B=PU,C=no_surfactant]',
    surrogateFunction= f,
    exactTask= SurfaceTensionExactSim(),
    substituteModels= [ ],
    initialisationStrategy= Strategy.InitialPoints(
        initialPoints=
        {
            'T': [290.0, 300.0, 350.0, 500.0],
        },
    ),
    outOfBoundsStrategy= Strategy.ExtendSpaceStochasticSampling(
        nNewPoints= 4
    ),
    parameterFittingStrategy= Strategy.NonLinFitWithErrorContol(
        testDataPercentage= 0.2,
        maxError= 1e-0,
        improveErrorStrategy= Strategy.StochasticSampling(
            nNewPoints= 2
        ),
        maxIterations= 5 # Currently not used
    ),
)

(MoDeNa) Surrogate Model Template (Air, PU)

\[ \hat{\mathcal{M}} := f_{\text{Air},\text{PU},\text{no\_surfactant}}( T; \theta_1, \theta_2, \theta_3) \]

Note

Todo:

Warning

Bug:

Definition at line 319 of file SurfaceTension.py.

Referenced by WrightCorrection().

monomers

SurfaceTension.SurfaceTension.monomers

Initial value:

=  IndexSet(
    name = 'monomers',
    names = ['PU', 'THF', 'HEXANE']
)

(MoDeNa) Index Set for the Monomers that are valid for the model

The index set contains four elements:

\[ \mathbb{B} = \left\{ \text{PU}, \text{THF}, \text{HEXANE} \right\} \]

Definition at line 99 of file SurfaceTension.py.

surfactant

SurfaceTension.SurfaceTension.surfactant

Initial value:

=  IndexSet(
    name = 'surfactant',
    names = ['surfactant','no_surfactant']
)

(MoDeNa) Index Set for the Surfactants that are valid for the model

The index set contains four elements:

\[ \mathbb{C}= \left\{ \text{surfactant}, \text{no\_surfactant} \right\} \]

Definition at line 114 of file SurfaceTension.py.