Data related to the article "Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes"

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)

本数据集包含用于生成下述论文配图的输入文件与相关数据：
《基于分子模拟解析纳米电容器阻抗以理解受限电解质动力学》（Impedance of nanocapacitors from molecular simulations to understand the dynamics of confined electrolytes），作者为Giovanni Pireddu、Connie J. Fairchild、Samuel P. Niblett、Stephen J. Cox与Benjamin Rotenberg。

ChemRxiv预印本链接：https://doi.org/10.26434/chemrxiv-2023-2ccrw
正式发表版本将在出版后补充。

EXAMPLE_INPUT_FILES文件夹包含用于开展分子模拟的典型[MetalWalls](https://doi.org/10.21105/joss.02373)（[代码仓库](https://gitlab.com/ampere2/metalwalls)）与[LAMMPS](https://github.com/lammps/lammps)输入文件。

DATA_FIGURES文件夹包含用于绘制论文全部配图的已处理数据（详见下文）。

备注：
1. 文件名中的“M01”“M05”“M10”与“M15”分别指代对应体系的盐浓度（0.1、0.5、1.0与1.5，单位未明确标注）；“W”指代纯水（0 M）体系。
2. 文件名中的“d1”“d2”“d3”“d4”分别指代不同的电极间距：d1=2.56 nm；d2=5.07 nm；d3=9.80 nm；d4=19.84 nm。
3. 包含极化互相关的文件以“AxB”标记，代表组分A与组分B之间的互相关函数。其中A和B可取值为：
- T = 总贡献
- I = 离子贡献
- W = 水贡献

图1：
- 面板B：对应文件'Fig1_CapConcentration'：以电极面积归一化的微分电容随NaCl浓度的变化关系
- 面板C：对应文件'Fig1_QACF_*'：电极电荷自相关函数
- 面板D：对应文件'Fig1_Norm_QACF_*'：归一化电极电荷自相关函数；'Fig1_NormChar_*'：归一化非平衡电荷响应

图2：
- 面板A：'Fig2_ReZ_*'：阻抗的实部
- 面板B：'Fig2_nImZ_*'：阻抗负虚部
- 面板C：'Fig2_ReZint_*'：界面阻抗实部；'Fig2_Resistivities.dat'：体相、受限体系、能斯特-爱因斯坦（Nernst-Einstein）模型下的电阻率随NaCl浓度的变化关系
- 面板D：'Fig2_nImZint_*'：界面阻抗负虚部；'Fig2_ECM*'：有限浓度下界面阻抗虚部的电容器组分贡献；'Fig2_ECW1.dat'：纯水体系下界面阻抗虚部的电容器组分贡献（已考虑全电池电容）；'Fig2_ECW2.dat'：纯水体系下界面阻抗虚部的电容器组分贡献（已考虑界面电容）

图3：
- 面板A：
- 'Fig3_ReCond_Peyman_M10.dat'：电导率实部（数据来源：A Peyman、C Gabriel、E Grant，《微波频率下氯化钠水溶液的复介电常数》，Bioelectromagnetics 28, 264–274 (2007)）
- 'Fig3_ReCond_Querry_M10.dat'：电导率实部（数据来源：MR Querry、RC Waring、WE Holland、GM Hale、W Nijm，《氯化钠水溶液在红外波段的光学常数》，J. Opt. Soc. Am. 62 (1972)）
- 'Fig3_ReCond_Vinh_M10.dat'：电导率实部（数据来源：NQ Vinh等，《GHz到THz高分辨光谱表征水溶液盐：探测液态水飞秒至皮秒动力学》，The J. Chem. Phys. 142, 164502 (2015)）
- 'Fig3_ReCond_M10.dat'：分子动力学（MD）模拟得到的电导率实部
- 面板B：
- 'Fig3_ReCond_M*/W.dat'：分子动力学（MD）模拟得到的电导率实部
- 'Fig3_ReCond_Peyman_M*'：电导率实部（数据来源同前述Peyman的研究）
- 面板C：
- 'Fig3_Cond0.dat'：静态电导率随浓度的变化关系（MD数据）
- 'Fig3_Cond0_Buchner.dat'：静态电导率随浓度的变化关系（数据来源：R Buchner、GT Hefter、PM May，《氯化钠水溶液的介电弛豫》，The J. Phys. Chem. A 103, 1–9 (1999)）
- 'Fig3_Cond0_Peyman.dat'：静态电导率随浓度的变化关系（数据来源同前述Peyman的研究）

图4：
- 面板A：
- 'Fig4_ReZ_d*'：分子动力学（MD）模拟得到的阻抗实部
- 'Fig4_ReZEC_d*'：等效电路模型得到的阻抗实部
- 面板B：
- 'Fig4_nImZ_d*'：分子动力学（MD）模拟得到的阻抗负虚部
- 'Fig4_nImZEC_d*'：等效电路模型得到的阻抗负虚部

图5：
- 'Fig5_TauQ.dat'：总电荷自相关函数得到的特征时间尺度
- 'Fig5_iontot.dat'：T与I互相关函数得到的特征时间尺度
- 'Fig5_RC.dat'：RC估计得到的特征时间尺度
- 'Fig5_RbulkC.dat'：RbulkC估计得到的特征时间尺度
- 'Fig5_Taudiff.dat'：电解质与纯水体系电荷自相关函数差值得到的特征时间尺度
- 'Fig5_taud.dat'：解析得到的τ_d特征时间尺度
- 'Fig5_tauDebye.dat'：解析得到的德拜（Debye）特征时间尺度
- 'Fig5_taumix.dat'：解析得到的τ_mix特征时间尺度

图6：
- 面板A：'Fig6_Static_*'：极化组分间的静态互相关随NaCl浓度的变化关系
- 面板B：'Fig6_Dynamic_EQ_*_M01'：极化组分间的动态互相关（平衡MD模拟结果）；'Fig6_Dynamic_NEQ_*_M01'：极化组分间的动态互相关（非平衡MD模拟结果）
- 面板C：'Fig6_Dynamic_EQ_*_M10'：极化组分间的动态互相关（平衡MD模拟结果）；'Fig6_Dynamic_NEQ_*_M10'：极化组分间的动态互相关（非平衡MD模拟结果）