Diblock + Homopolymer Mixture (mixtureABwA.pre)

Keywords:

phase diagram, diblock, copolymer, morphologies, bulk behavior

Problem description

This simulation can be performed with a PSimBase license.

This example shows how to setup mixtures of different chain species. For the input file in this example, a mixture of AB diblock and A homopolymer chains is modeled.

Input File Features

Files: mixtureABwA.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)
  • VF_AB (Volume fraction of diblock chains)
  • VF_A (Volume fraction of homopolymer chains) The sum of ‘VF_AB’ and ‘VF_A’ must be 1.0
  • NLEN_AB (Length of diblock chains) The length scale is set by this, the first polymer specified in the input file. This is also the value of \(N\) used in ‘chiNAB’
  • NLEN_A (Length of homopolymer chains)

Creating the run space

The Diblock + Homopolymer Mixture 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 “Diblock+Homopolymer Mixture” 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. 67.

../../../_images/mixtureABwASetupWin.png

Figure 67: Setup window for the Short Name 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. 68.
../../../_images/mixtureABwARunWin.png

Figure 68: 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 Variable 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.
  • Click on the Colors button in the Visualization pane. Different coloring schemes can be selected from here as well as scaling the colors between minimum and maximum values. As the monomer density fractions take on values between [0, 1], set the min/max values accordingly. This is shown in the following figure (choose the color palette ‘orangehot’)
../../../_images/mixtureABwAVizWin-1.png

Figure 69: Visualization of Diblock + Homopolymer Mixture as a color contour plot at beginning of simulation. Shows the initial condition used to ‘seed’ the simulation.

../../../_images/mixtureABwAVizWin-2.png

Figure 70: Visualization of Diblock + Homopolymer Mixture as a color contour plot at end of simulation.

Further Experiments

Change the relative lengths of the diblock and homopolymer (NLEN_AB, NLEN_A respectively) to see how the phase morphologies change for a given diblock architecture and \(\chi\) value.

Change the relative volume fractions of the homopolymer and diblock (VF_AB, VF_A respectively) to see how the phase morphologies change for a given diblock architecture and \(\chi\) value.