Spectral Filtering (spectralFilter.pre)

Keywords:

random-phase approximation, phase transition

Problem description

This simulation can be performed with a PSimBase license.

Spectral filtering to remove defects.

Input File Features

Files: spectralFilter.pre.

The variables in the Setup tab are

  • NX (Number of cells in the x-dir)
  • NY (Number of cells in the y-dir)
  • NZ (Number of cells in the z-dir)
  • fA (Length fraction of ‘A’ block)
  • fB (Length fraction of ‘B’ block)
  • chiNAB (Flory \(\chi N\) parameter between the two chemically distinct blocks)
  • CUTOFF_STRENGTH (Strength of the spectral filtering)

The following demonstrates the <Updater> block that implements spectral filtering. (See the bibliography for details). The main <EffHamil> block has a parameter ‘updaterSequence’ that specifies which <Updater> blocks should be applied

<EffHamil mainHamil>

  kind = canonicalMF
  updaterSequence = [wAwB specFilter]

  <Updater wAwB>
    kind = steepestDescent
    type = incompressible
    relaxlambdas = [0.20 0.10]
    noise = 0.02
    updatefields = [totStyrDens totEthyDens]
    interactions = [StyrEthy]
  </Updater>

  <Updater specFilter>

    kind = multiSpecFilter
    fftKind = fftWObj

    applyFrequency = 200
    applyStart = 500
    applyEnd = ENDSTEPS
    updatefields = [totStyrDens totEthyDens]
    cutoffFactor = CUTOFF_STRENGTH
    specCellSizes = [4 4 1]

  </Updater>

Note that the ‘specFilter’ block name must be set in the ‘updaterSequence’ name list.

Creating the run space

The Spectral Filtering example is accessed from within PSimComposer by the following actions:

  • Select the New from Template menu item in the File menu.
  • In the resulting New from Template window, select PSimBase and then press the arrow button to the left.
  • Select “Spectral Filtering” and press the Choose button.
  • In the resulting dialog, press the Save button to create a copy of this example in your run area.

The basic variables of this problem should now be settable in text boxes in the right pane of the “Setup” window, as shown in Fig. 71.

../../../_images/spectralFilterSetupWin.png

Figure 71: Setup window for the Spectral Filtering example.

Running the simulation

After performing the above actions, continue as follows:

  • Press the Save And Setup button in the upper right corner.
  • Proceed to the run window as instructed by pressing the Run button in the left column of buttons.
  • Note: because the initial random state depends on the number of processors, the final simulation state can depend on the number of processors chosen if running in parallel. The results in this example are produced by running on two processors. The parallel run options can be accessed by going to the ‘MPI’ tab on the left side of the Run button window.
  • To run the file, click on the Run button in the upper right corner. of the window. You will see the output of the run in the right pane. The run has completed when you see the output, “Engine completed successfully.” This is shown in Fig. 72.
../../../_images/spectralFilterRunWin.png

Figure 72: The Run window at the end of execution.

Visualizing the results

After performing the above actions, continue as follows:

  • Proceed to the Visualize window as instructed by pressing the Visualize button in the left column of buttons.
  • Press the “Open” button to begin visualizing.
  • Go to the Scalar Data in the CONTROLS panel on the left and press the arrow to the left
  • Check one of the MonomerDensity boxes (try the totEthyDens database) This selects all of the datafiles for this physical field ‘totEthyDens’. This first *h5 file will be shown first.
  • Move the Dump slider at the bottom of the window to the last position to see the final simulation state.
../../../_images/spectralFilterVizWin.png

Figure 73: Visualization of Spectral Filter as a color contour plot.

The free-energy data shows large spikes when the spectral filter is applied. The iteration steps in between applications of the filter allow the system to relax to a new state. See the figure below as an example.

../../../_images/spectralFilterVizWin-1.png

Figure 74: Visualization of Spectral Filter as a color contour plot.

Further Experiments

Change the filtering strength to see how this effects the number of defects at the end of the simulation.

Change the size of the blocks to see how defects for different morphologies are affected by spectral filtering.

Change the size of the system grid to see different numbers of defects at the beginning of the simulation.