Molecular Dynamics Simulations of PEO-LiTFSI Polymer Electrolytes With Various Salt Concentrations Confined Between Uncharged Electrodes

Data set containing molecular dynamics (MD) simulations performed with Gromacs to investigate the effect of salt concentration on the atomistic structure and dynamics of PEO-LiTFSI polymer electrolytes in the vicinity of uncharged, graphite-like model electrodes.

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