Redox-Active Polymers

If you use or wish to cite the models and data contained in this repo, please refer to the following manuscript:

• R. Alessandri, C.-H. Li, S. Keating, K. T. Mohanty, A. Peng, J. L. Lutkenhaus, S. J. Rowan, D. P. Tabor, J. J. de Pablo, "Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries", Chemrxiv, 2024, 10.26434/chemrxiv-2024-qkjr8.

Feel free to ask questions about the files in this repo by opening an issue.

Atomistic models

Polymers

• The PMAP AA model can be found in the library of Polyply; the topology for a 30-mer (with state of charge = 0%) can be found in polymers/.
• The PEPP AA model can be found in the library of Polyply; the topology for a 30-mer (with state of charge = 0%) can be found in polymers/.
• The PVBP AA model can be found in the library of Polyply; the topology for a 30-mer (with state of charge = 0%) can be found in polymers/.

Electrolytes and solvents

• electrolytes
• solvents

System configurations

• PMAP:DME:TBAPF6 system configurations relaxed at 300K (in Gromacs format):

swelling % / polymer SoC	0%	20%	60%
5%	.gro; .top	.gro	.gro
10%	.gro	.gro	.gro
20%	.gro	.gro	.gro

• PEPP:DME:TBAPF6 system configurations relaxed at 300K (in Gromacs format):

swelling % / polymer SoC	0%	20%	60%
5%	.gro	.gro	.gro
10%	.gro	.gro	.gro
20%	.gro	.gro	.gro

• PVBP:DME:TBAPF6 system configurations relaxed at 300K (in Gromacs format):

swelling % / polymer SoC	0%	20%	60%
5%	.gro	.gro	.gro
10%	.gro	.gro	.gro
20%	.gro	.gro	.gro

MD simulation protocol

• equilibration: step1 - minimization, step2 - NVT, step3 - 100 bar, 900K, step4 - 900K
• cooling: NPT (900K to 100K)
• relaxation: NPT (300K)

Use the ML surrogate model to infer the electronic couplings

./PROC_MLVij_step01_predictions.bash                   # infer orbital overlaps
./PROC_MLVij_step02_plot_the_inferred_overlaps.bash    # plot the inferred orbital overlaps
./PROC_MLVij_step03_convert_to_EC_and_plot.bash        # convert to electronic couplings and plot

Example result can be found here.