Published August 2, 2024 | Version v1
Dataset Embargoed

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

Authors/Creators

  • 1. ROR icon University of Münster

Contributors

  • 1. ROR icon University of Münster
  • 2. ROR icon Helmholtz-Institute Münster
  • 3. ROR icon Forschungszentrum Jülich

Description

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 ether
LiTFSI = 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

Technical info (English)

General file naming scheme: <settings>_[out]_<system>.ext

  • General <settings> scheme: <step>_<ensemble><temperature>_<barostat>_<thermostat>
    • <step>: Acronym for the current simulation step
      • em = energy minimization
      • eq = equilibration run
      • pr = production run
    • <ensemble>: Simulated thermodynamic ensemble
      • npt = Isothermal-isobaric ensemble
      • nvt = Canonical ensemble
    • <temperature>: Simulated temperature in Kelvin
    • <barostat>: Acronym for the used barostat
      • be = Berendsen barostat
      • pr = Parrinello-Rahman barostat
    • <thermostat>: 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 <system> scheme: <salt>_<solvent>_<EO-Li ratio>_<electrode>_q<q>_<charge scaling>
    • <salt>: Acronym for the used conducting salt
      • lintf2 = Lithium bis(trifluoromethanesulfonyl)imide
    • <solvent>: Acronym for the used solvent
      • g<n> = Glyme with n monomers (i.e. n + 1 ether oxygens) per chain
      • peo<n> = Methoxy-terminated poly(ethylene oxide) with n monomers (i.e. n + 1 ether oxygens) per chain
    • <EO-Li ratio>: Salt concentration measured as the ratio of ether oxygens to lithium ions
    • <electrode>: Used electrode
      • wall = Implicit wall/electrode (no periodic boundary conditions in z dimension)
      • gra = Graphite-like model electrode (fixed Lennard-Jones particles)
    • q<q> = Electrode surface charge in e/nm²
    • <charge scaling>: 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/
|  +--...
:

Files

Embargoed

The files will be made publicly available on October 1, 2030.

Reason: Thesis and manuscripts in preparation. Data might be shared before the expiration of the embargo period upon reasonable request.

Additional details

Related works

Is compiled by
Software: 10.5281/zenodo.10154885 (DOI)
Software: 10.5281/zenodo.7615177 (DOI)
Software: 10.5281/zenodo.10154409 (DOI)
Is part of
Dataset: 10.5281/zenodo.13169120 (DOI)

Funding

Federal Ministry of Education and Research
FestBatt 03XP0174B