Data Supplement for "Impact of Charged Surfaces on the Structure and Dynamics of Polymer Electrolytes: Insights from Atomistic Simulations"

Description

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>
  • <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

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 of simulations.zip:

+--system_1/
|  +--equilibration_run_1/
|  |  +--input_files.ext
|  |  +--output_files.ext
|  |
|  +--equilibration_run_2/
|  |  +--...
:  :
|  +--production_run/
|     +--input_files.ext
|     +--output_files.ext
|     +--analyses/
|        +--rdf/
|        +--msd/
|        +--...
|
+--system_2/
|  +--...
: