General file naming scheme: _[out]_.ext General scheme: ___ : Acronym for the current simulation step em = energy minimization eq = equilibration run pr = production run : Simulated thermodynamic ensemble npt = Isothermal-isobaric ensemble nvt = Canonical ensemble : Simulated temperature in Kelvin : Acronym for the used barostat be = Berendsen barostat pr = Parrinello-Rahman barostat : Acronym for the used thermostat ld = Langevin dynamics be = Berendsen thermostat vr = Velocity rescale thermostat nh = Nosé-Hoover thermostat _out_: For Gromacs output files General scheme: ____q_ : Acronym for the used conducting salt lintf2 = Lithium bis(trifluoromethanesulfonyl)imide : Acronym for the used solvent g = Glyme with n monomers (i.e. n + 1 ether oxygens) per chain peo = Methoxy-terminated poly(ethylene oxide) with n monomers (i.e. n + 1 ether oxygens) per chain : Salt concentration measured as the ratio of ether oxygens to lithium ions : Used electrode wall = Implicit wall/electrode (no periodic boundary conditions in z dimension) gra = Graphite-like model electrode (fixed Lennard-Jones particles) q = Electrode surface charge in e/nm² : Charge scaling factor for ionic species. In all simulations, the atomic point charges of ionic species were reduced by 80 %. Note that most of the files are compressed with gzip (recognizable by an additional .gz extension). To decompress gzipped files on Linux systems run gzip --decompress filename.ext.gz. General directory structure: +--system_1/ | +--equilibration_run_1/ | | +--input_files.ext | | +--output_files.ext | | | +--equilibration_run_2/ | | +--... : : | +--production_run/ | +--input_files.ext | +--output_files.ext | +--analyses/ | +--gmx/ # Analyses performed with Gromacs tools | | +--rdf/ | | +--... | | | +--mdt/ # Analyses performed with MDTools (https://zenodo.org/doi/10.5281/zenodo.7615177) | | +--msd/ | | +--... | | | +--vmd/ # Analyses performed with VMD (https://doi.org/10.1016/0263-7855(96)00018-5) | +--snapshots/ | +--... | +--system_2/ | +--... :

Data set containing molecular dynamics (MD) simulations performed with Gromacs to investigate the effect of polymer chain length 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 +/- 1.00 e/nm². 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