Data related to the article "Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics"

Contains input files and data used to generate the figures of the article:

Frequency-dependent impedance of nanocapacitors from electrode charge fluctuations as a probe of electrolyte dynamics
(Giovanni Pireddu and Benjamin Rotenberg)

arXiv: https://arxiv.org/abs/2206.13322

The folder EXAMPLE_INPUT_FILES contains typical MetalWalls (repository) input files used to perform the simulations.

The folder DATA_FIGURES contains the processed data used to plot all the figures of the paper (see below).
 

The 'd*' labels are used in the directory or file names to refer to the following interelectrode distances considered:
- 'd1' corresponds to 2.51 nm;
- 'd2' corresponds to 4.94 nm;
- 'd3' corresponds to 9.76 nm;
- 'd4' corresponds to 19.42 nm;

Figure 1:
- 'Fig1_Continuum.dat':    
    -  Capacitance calculated considering a continuum approximation
- 'Fig1_DDS.dat':
    -  Capacitance calculated considering the DDS model (three capacitors in series)
- 'Fig1_MD.dat':
    -  Capacitance calculated from MD simulations. Includes the capacitance of the empty capacitor.

Figure 2:
Panel A
- 'Fig2_QACFd*.dat':
    - Time autocorrelation function of the electrode charge fluctuations
Panel B
- 'Fig2_Qrampd*.dat':
    - Charge profile upon a step in voltage (0 to 1 V)
- 'Fig2_Vramp.dat':
    - Voltage ramp related to the charging profiles
Panel C
- 'Fig2_QACFNormd*.dat':
    - Normalized charge autocorrelation function
-'Fig2_QrampNormd*.dat'
    - Normalized charge profile

Figure 3:
- 'Fig3_MDd*.dat':
    - Real and imaginary parts of impedance as estimated from MD simulations
- 'Fig3_ECd*.dat'
    - Real and imaginary parts of impedance as calculated from the equivalent circuit models

Figure 4:
- 'Fig4_MDd*.dat':
    - Magnitude of admittance as estimated from MD simulations
- 'Fig4_Debyed*.dat':
    - Magnitude of admittance as calculated from the Debye relaxation model
Inset
- 'Fig4_MDTau.dat':
    - Relaxation time estimated from MD simulations
- 'Fig4_TauFit.dat':
    - Fit of the relaxation time