Molecular Dynamics Simulations of PEO-LiTFSI Polymer Electrolytes With Various Chain Lengths Confined Between Charged Electrodes With Various Surface Charges

Data set containing molecular dynamics (MD) simulations performed with Gromacs to investigate the effect of polymer chain length and electrode surface charge on the atomistic structure and dynamics of PEO-LiTFSI polymer electrolytes in the vicinity of charged, graphite-like model electrodes. The model electrodes carry a surface charge of +/- 0.25 e/nm², +/- 0.50 e/nm² and +/- 0.75 e/nm². Data for surface charges of +/- 0.00 e/nm² and +/- 1.00 e/nm² are contained in https://doi.org/10.5281/zenodo.13164944 and https://doi.org/10.5281/zenodo.13166152, respectively.

PEO = Methoxy-terminated poly(ethylene oxide), sometimes also abbreviated as PEGDME for polyethylene glycol dimethyl etherLiTFSI = Lithium bis(trifluoromethanesulfonyl)imide, sometimes also abbreviated as Li[NTf2].

The data set contains:

Gromacs input and output files (except trajectories due to their huge filesize)

Processed data