Molecular Dynamics Simulations of PEO-LiTFSI Polymer Electrolytes With Various Chain Lengths and Salt Concentrations in the Bulk

Data set containing molecular dynamics (MD) simulations performed with Gromacs to investigate the effect of polymer chain length and salt concentration on the atomistic structure and dynamics of PEO-LiTFSI polymer electrolytes in the bulk.

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

Various plots of the data

The zip archives contain:

coiling.zip: MD simulations of single PEO chains in vacuum that were performed to produce coiled PEO chains, which were used to generate the starting structures for the bulk simulations.

bulk.zip: MD simulations of PEO-LiTFSI polymer electrolytes in the bulk.

plots.zip: Plots of various structural and dynamic quantities as function of the PEO chain length and the salt concentration.