SET_SIMULATION_CONDITION

Set parameters used to control output and certain parameters during the simulation.

The Diffusion Module (DICTRA) in Graphical Mode uses a Diffusion Calculator instead of the Console Mode commands. Most of the Console Mode functionality is available on the Diffusion Calculator. However, you cannot use both Graphical Mode and Console Mode in the same simulation.

Syntax

set_simulation_condition

Prompts

NS01A print control

Determines whether data should be printed about the iterative procedure to solve flux-balance equations. This parameter is normally set to 0 but can be set to 1 when difficulties with convergence occur. NS01A prints out the values used in the iterations and the residuals.

 

Flux correction factor

This parameter controls if the flux correction scheme should be used in the calculations. The value should normally always be 1.

 

Number of delta timesteps in calling MULDIF

This parameter specifies the number of equally large time steps that one time step should be subdivided into.

 

Check interface position

This parameter determines whether the time step is to be controlled by the phase interface displacement during the simulation. The default is Auto.

 

Vary potentials or activities or LNAC

Determines whether the program should use the potential or the activity of a component in order to find the correct tie-line at the phase interface. The potential or the activity is varied by the program and is set in order to reduce the degrees of freedom at the local equilibrium. The default is Activities.

 

Allow automatic switching of varying element

Determines whether the program is allowed to itself switch the component that is used to reduce the degrees of freedom at the local equilibrium. The scheme used is that of choosing the components which activities or potentials varied most during the previous time step. The default is Yes.

 

Save workspace on file

This parameter determines whether the workspaces are to be saved to file during the course of the simulation. Options are Yes (the default) to always save to file, No to never save to file, or ## to save every nth time to file where ## is a integer value ranging from 0 to 99.

 

Degree of implicity when integrating PDEs

The default is Auto where the default degree of implicity corresponds to trapezoidal (0.5) for classic and Euler Backward (1.0) for the homogenization model. If large fluctuations occur in the profiles it may be necessary to use the value 1.0 (Euler backwards).

  • Auto
  • 0.0 Euler forwards
  • 0.5 Trapezoidal rule
  • 1.0 Euler backwards
 

Max timestep change per timestep

Factor specifying the maximum increase in the time step taken from one time step to another. For example, if the default, 2 is used the maximum time step is twice as long as the previous time step taken.

 

Use forced starting values in equilibrium calculation

This concerns the calculation of the equilibrium when using the disperse model where the equilibrium calculations sometimes fail due the abrupt changes in the composition over the region. The default Auto means it always sets forced starting values for composition and phase amounts before preforming the equilibrium calculation.

 

Always calculate stiffness matrix in MULDIF

This determines how often the diffusion coefficient matrix is calculated when solving the partial differential equations (PDE) of diffusion problem. The default setting Yes calculates the diffusion coefficient matrix, yielding the stiffness matrix, at each iteration.  However, when setting this parameter to No, it is only calculated at the first iteration and a constant stiffness matrix is used to obtain the solution to the PDEs. This then leads to an implicit solution and therefore the degree of implicitly is automatically set to 1.

 

Calculate residual for dependent component /No/

Keep the default.