IMCmesh

Code repo for the IMC self-assembled multilayer nanomesh paper and the diblock Janus bottlebrush copolymer phase simulation paper.

Citation

Please consider citing the following paper if you find our code and/or data useful.

¹ Sun, Z.†; Liu, R.†; Su, T.; Huang, H.; Kawamoto, K.; Liang, R.; Liu, B.; Zhong, M.; Alexander-Katz, A.; Ross, C. A.*; Johnson, J. A.* Nat. Nanotechnol. 2023, 18, 273–280.

If you use our codes on reciprocal space (FFT / ZAP) analysis and/or free energy calculations, we would appreciate it if you could also cite this related work:

² Liu, R.†; Sun, Z.†; Huang, H.; Johnson, J. A.*; Alexander-Katz, A.*; Ross, C. A.* Nano Lett. 2023, 23, 177–182.

† Equal contribution

Widgets

Components

See each file for more details.

readAPS-SAXS.py

Read and process the 1D averaged SAXS profile from Argonne APS. The traces will be stacked into a single graph.

Usage: readAPS-SAXS.py [file1] [file2] ...

readAgilent.py

Read and process the ASCII output file from Agilent GPC. The traces will be normalized for the designated time window and stacked into a single graph. Output of the processed data into a .csv file is optional.

Usage: readAgilent.py [file1] [file2] ...

Workflow for simulation

graph LR;
    A[GenJanus.py]-->|in.dat|B[/LAMMPS/];
    B-->|out.dump|C[readDUMP.py];
    C-->D[DUMPvoxelization.py];
    D-->E[(vox.npy)];
    E-->F[/tomviz/];
    E-->G[showFFT.ipynb];
    E-->H[showZAP.py];
    C-->I[E2E.py];
    I---J[E2E_bb_diff_region.py];
    I-->K[FreeEnergy.py];
    style B fill:#f96;
    style E fill:#69b;
    style F fill:#888;

Components

See each file for more details.

GenJanus.py

This script will generate an input .dat file for LAMMPS to simulate di- or tri-JBBCP self-assembly

readDUMP.py

This is a module file that will be imported by other python scripts. The readDUMP.read method reads the DUMP files from DPD simulations and outputs the data to an organized dict. The structure of the dict is shown below

dict{<int frame>: <dict frameData>, ...}

frameData: dict{isTriblock: Boolean, timestep: int, boxsize: <float[] lx,ly,lz>, <int type>: <dict beadData>, ...}

beadData: dict{<int beadID>: <float[] x,y,z>}

DUMPvoxelization.py

Read the DUMP files from DPD simulations. Extract the coordinates of a certain type bead in a certain frame. Voxelize the box and count # beads of interest in each voxel. Output the voxel array into .npy binary files. The .npy file could be visualized by loading it into tomviz; its reciprocal space pattern could be calculated by numpy.fft.fftn (See also: M15FT.py and showFFT.ipynb).

Usage: DUMPvoxelization.py [file] [frame] [type]

file: the dump filename

frame: the specific frame of interest in the DUMP file; usually the last frame (at equilibrium)

type: the type of the bead of interest; usually the minority block. In our case, it is usually set as 3 (3=PDMS; see GenJanus.py)

showFFT.ipynb

Show 3D FFT results for simulated morphologies

showZAP.py

Show [uvw] zone axis pattern, i.e. projection of the reciprocal space pattern calculated by 3D FFT. Click canvas or press any key to show/hide points/indices. This generates Figures S6–8 in Ref ².

E2E.py

This script, on its own, presents statistical results for end to end distance of JBBCP backbones and branches (neglecting the homo-C domain), read from a DUMP file from DPD simulations. This is also a module file that will be imported by other python scripts.

When E2E.show_plot is turned on, backbone and branch beads in the A-branch-B domain will be visualized. Click the > button to move to the next A-B branch, or click the >> button to fast forward (interval=E2E.fastforward_interval) to the last A-B branch of the current JBBCP macromolecule. In this process, all backbone beads from previous branches will remain visible unless E2E.show_current_bb_only is set. Do not close the matplotlib window until the last branch in the whole box is analyzed. You can make use of >| button to speed up the process. After that, click the > button again to finalize the analysis.

When importing this module in other python scripts, you may want to turn on E2E.silent, which effectively turns off E2E.show_plot and E2E.verbose.

E2E_bb_diff_region.py

Present statistical results for end to end distance of JBBCP backbones in the homo-C domains in different lamellar superstructures, read from a DUMP file from DPD simulations. This generates Figure S51 in Ref ¹.

This script is similar to E2E.py, but only backbones not branches are analyized, so the > button has the same function as the >> button. You can make use of >| button to speed up the process. After that, click the > button again to finalize the analysis. Refer to E2E.py for more info.

FreeEnergy.py

Average enthalpy from .out file and entropy from .dump file to generate Figure S56 in Ref ¹ and Figure S3 in Ref ².

A screenshot for the output for some of the scripts above is shown below:

Workflow for M¹⁵ structure generation and elucidation

graph LR;
    A[GenF.rb]-->B[/Mathematica/];
    B-->C[(formula of<br>structure factors)];    
    C-->D[GenLevelSurf.nb];
    C-->E[calc_f.py];
    D-->|ImageJ/SciView|F[(M15_unit<br>cell.npy)];
    F-->G[M15FT.py]
    G-->|M15_FT.npy|H[M15FTplot.py]
    I[M15-ballstick.cif]-->|"Mercury (CCDC)"|H
    style B fill:#f96;
    style C fill:#888;
    style F fill:#69b;

Components

See each file for more details.

GenF.rb

Output a string for Mathematica to calculate the Fourier series of a certain hkl index.

The calculated simplified results have been shown in Equations S9–S11 in Ref ¹ (for O⁷⁰, M¹⁵, and T¹³¹, respectively), copied below:

For O⁷⁰:

$$\begin{aligned} \Re(F_{111})&=16 [\cos (2 \pi x) \cos (2 \pi y) \cos (2 \pi z) + \sin (2 \pi x) \sin (2 \pi y) \sin (2 \pi z)]\\\ F_{022}&=16 [\cos (4 \pi (y-z))+\cos (4 \pi (y+z))]\\\ F_{202}&=16 [\cos (4 \pi (z-x))+\cos (4 \pi (z+x))]\\\ F_{004}&=32 \cos (8 \pi z)\\\ \Re(F_{113})&=16 [\cos (2 \pi x) \cos (2 \pi y) \cos (6 \pi z)-\sin (2 \pi x) \sin (2 \pi y) \sin (6 \pi z)] \end{aligned}$$

For M¹⁵:

$$\begin{aligned} F_{110}&=8\cos(2\pi x)\cos(2\pi y)\\\ F_{002}&=8\cos(4\pi z)\\\ F_{021}&=-8\sin(4\pi y)\sin(2\pi z)\\\ F_{111}&=-8\sin(2\pi y)\sin(2\pi (x+z)) \end{aligned}$$

For T¹³¹:

$$\begin{aligned} F_{110}&=8[\cos(2\pi(x-y))+\cos(2\pi(x+y))]\\\ F_{100}&=8[\cos(2\pi x)+\cos(2\pi y)]\\\ F_{101}&=8[\cos(2\pi x)-\cos(2\pi y)]\cos(2\pi z) \end{aligned}$$

GenLevelSurf.nb

Visualize the O⁷⁰, M¹⁵, and T¹³¹ networks and generate their 3D models (.stl files)

calc_f.py

Monte Carlo estimation of the volume fraction of the region where $F(x,y,z) > T$. F = O⁷⁰, M¹⁵, or T¹³¹ level surface. A scatter 3D plot of the region will be given in real time.

M15FT.py

Simulate the SAXS curves by Fourier transform (FT) for 1) 3D continuous M¹⁵ and 2) sliced M¹⁵-in-LAM structures.

First, the real space models for the 2 cases are generated. This is based on the model M15FT/M15_unitcell.npy, which is generated by Mathematica (see GenLevelSurf.nb) and then voxelized and binaried into a 10×20×17 array. The voxelization is done in part through the help of an ImageJ plugin, SciView.

For each of the 2 cases, the generation methods are elaborated below, and the final outcomes are shown in M15FT/M15-c.png and M15FT/M15-s.png, repectively.

Then, the FFT is done, and the results are saved to M15FT/M15-c_FT.npy and M15FT/M15-s_FT.npy, respectively. The results can be visualized by M15FTplot.py

M15FTplot.py

Show the simulated SAXS curves for 1) 3D continuous M¹⁵ and 2) sliced M¹⁵-in-LAM structures.

See also: M15FT.py

The "powder XRD pattern" for the first case is predicted by Mercury (CCDC) from an "artifical" crystal file of M¹⁵ space group, M15FT/M15-ballstick.cif.

The direct space images for Cases 1) and 2) generated in M15FT.py are shown below:

A rough 3D model for M¹⁵ generated by GenLevelSurf.nb (with PlotPoints -> 10) is shown below. A finer, more accurate model can be downloaded from Supplementary Data 1 in Ref ¹.

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Name		Name	Last commit message	Last commit date
Latest commit History 9 Commits
M15FT		M15FT
DUMPvoxelization.py		DUMPvoxelization.py
E2E.py		E2E.py
E2E_bb_diff_region.py		E2E_bb_diff_region.py
FreeEnergy.py		FreeEnergy.py
GenF.rb		GenF.rb
GenJanus.py		GenJanus.py
GenLevelSurf.nb		GenLevelSurf.nb
LICENSE		LICENSE
M15FT.py		M15FT.py
M15FTplot.py		M15FTplot.py
README.md		README.md
calc_f.py		calc_f.py
readAPS-SAXS.py		readAPS-SAXS.py
readAgilent.py		readAgilent.py
readDUMP.py		readDUMP.py
showFFT.ipynb		showFFT.ipynb
showZAP.py		showZAP.py

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Workflow for M15 structure generation and elucidation

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Workflow for M¹⁵ structure generation and elucidation

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