DOI: 10.5281/zenodo.10958681
title: Data related to the article "Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes"

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

Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes(Giovanni Pireddu, Connie J. Fairchild, Samuel P. Niblett, Stephen J. Cox and Benjamin Rotenberg)

ChemRxiv: https://doi.org/10.26434/chemrxiv-2023-2ccrw

Published version: to be inserted upon publication

The folder EXAMPLE_INPUT_FILES contains typical [MetalWalls](https://doi.org/10.21105/joss.02373) ([repository](https://gitlab.com/ampere2/metalwalls)) and [LAMMPS]([repository](https://github.com/lammps/lammps)) input files used to perform the molecular simulations.

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

Notes: 1) In the file names, the notation 'M01', 'M05', 'M10' and 'M15' refers to the salt concentration in each system (0.1, 0.5, 1.0 and 1.5, respectively). 'W' refers to pure water (0 M) systems.2) In the file names, the notation 'd1', 'd2', 'd3', 'd4', refers to different interelectrode distances (d1= 2.56 nm; d2= 5.07 nm; d3= 9.80 nm; d4= 19.84 nm) 3) The files containing the polarization cross-correlation are marked with 'AxB' indicating the cross-correlation between the contributions A and B. Specifically A and B can be:     - T = total    - I = ion    - W = water

Figure 1:- Panel B    - 'Fig1_CapConcentration': Differential capacitance scaled by electrode area as a function of NaCl concentration- Panel C    - 'Fig1_QACF_*': Electrode charge autocorrelation function- Panel D    - 'Fig1_Norm_QACF_*': Normalized electrode charge autocorrelation function    - 'Fig1_NormChar_*': Normalized non-equilibrium charge response

Figure 2:- Panel A:        - 'Fig2_ReZ_*': Real part of impedance- Panel B:    - 'Fig2_nImZ_*': Negative imaginary part of impedance- Panel C:    - 'Fig2_ReZint_*': Real part of interfacial impedance    - 'Fig2_Resistivities.dat': Resistivity as a function of NaCl concentration (bulk, confined, Nernst-Einstein)- Panel D:    - 'Fig2_nImZint_*': Negative imaginary part of interfacial impedance    - 'Fig2_ECM*': Capacitor contributions to the imaginary part of interfacial impedance (finite concentrations)    - 'Fig2_ECW1.dat': Capacitor contributions to the imaginary part of interfacial impedance (pure water). Full cell capacitance taken into account    - 'Fig2_ECW2.dat': Capacitor contributions to the imaginary part of interfacial impedance (pure water). Interfacial capacitance taken into account   

Figure 3:- Panel A:    - 'Fig3_ReCond_Peyman_M10.dat': Real part of conductivity (data from: A Peyman, C Gabriel, E Grant, Complex permittivity of sodium chloride solutions at microwave frequencies. Bioelectromagnetics 28, 264–274 (2007))    - 'Fig3_ReCond_Querry_M10.dat': Real part of conductivity (data from: MR Querry, RC Waring, WE Holland, GM Hale, W Nijm, Optical Constants in the Infrared for Aqueous Solutions of NaClt. J. Opt. Soc. Am. 62 (1972))     - 'Fig3_ReCond_Vinh_M10.dat': Real part of conductivity (data from: NQ Vinh, et al., High-precision gigahertz-to-terahertz spectroscopy of aqueous salt solutions as a probe of the femtosecond-to-picosecond dynamics of liquid water. The J.Chem. Phys. 142, 164502 (2015).)    - 'Fig3_ReCond_M10.dat': Real part of conductivity from MD simulations- Panel B:    - 'Fig3_ReCond_M*/W.dat': Real part of conductivity from MD simulations    - 'Fig3_ReCond_Peyman_M*': Real part of conductivity (data from: A Peyman, C Gabriel, E Grant, Complex permittivity of sodium chloride solutions at microwave frequencies. Bioelectromagnetics 28, 264–274 (2007))- Panel C:    - 'Fig3_Cond0.dat': Static conductivity as a function of concentration (MD data)    - 'Fig3_Cond0_Buchner.dat': Static conductivity as a function of concentration (data from: R Buchner, GT Hefter, PM May, Dielectric relaxation of aqueous nacl solutions. The J. Phys. Chem. A 103, 1–9 (1999))    - 'Fig3_Cond0_Peyman.dat': Static conductivity as a function of concentration (data from: A Peyman, C Gabriel, E Grant, Complex permittivity of sodium chloride solutions at microwave frequencies. Bioelectromagnetics 28, 264–274 (2007))

Figure 4:- Panel A:        - 'Fig4_ReZ_d*': Real part of impedance (MD simulations)    - 'Fig4_ReZEC_d*': Real part of impedance (equivalent circuit model)- Panel B:    - 'Fig4_nImZ_d*': Negative imaginary part of impedance (MD simulations)    - 'Fig4_nImZEC_d*': Negative imaginary part of impedance (equivalent circuit model)

Figure 5:- 'Fig5_TauQ.dat': timescales from the total charge autocorrelation functions- 'Fig5_iontot.dat': timescales from the TxI autocorrelation function- 'Fig5_RC.dat': timescales from the RC estimates- 'Fig5_RbulkC.dat': timescales from the RbulkC estimates- 'Fig5_Taudiff.dat': timescales from the difference between electrolyte and pure water QACFs- 'Fig5_taud.dat': tau_d analytical timescales- 'Fig5_tauDebye.dat': tau_Debye analytical timescales- 'Fig5_taumix.dat': tau_mix analytical timescales

Figure 6:- Panel A:    - 'Fig6_Static_*: Static correlation between polarization contributions as a function of salt concentration- Panel B:    - 'Fig6_Dynamic_EQ_*_M01' Dynamical correlations between polarization contributions (equilibrium MD results)    - 'Fig6_Dynamic_NEQ_*_M01' Dynamical correlations between polarization contributions (non-equilibrium MD results)- Panel C:    - 'Fig6_Dynamic_EQ_*_M10' Dynamical correlations between polarization contributions (equilibrium MD results)    - 'Fig6_Dynamic_NEQ_*_M10' Dynamical correlations between polarization contributions (non-equilibrium MD results)