DOI: 10.5281/zenodo.17037997
title: Simulation data for "Modelling the influence of solvation on the electrochemical double layer of salt / solvent mixtures"

description: This repository contains the simulation data for "Modelling Solvation Structure in the Electrochemical Double Layer" by C. Schwetlick, M. Schammer, A. Latz & B. Horstmann.

The data found here are Matlab workspace saves. The results of the simulations used for the plots and general results in the paper are contained in these.

The naming structure is the following -- example "3sS_V+_loopdilution_symmetric_E-4"



3s -- refers to a 3 species run

S -- refers to a simulation with solvation (0 refers to a simulation without)

V+ -- refers to a simulation run over all positive electrode potentials (cf. V-)

loop -- refers to a looped run

dilution -- refers to the variable over which the loop was run, here the relative salt concentration (other options include nu3, the size of the cation; beta2, the binding energy; c3_start, the absolute salt concentration)

symmetric_E-4 -- refers to a description of the electrolyte parameters (in this case, equal size ions, binding energy of -4*RT)


Inside the files the following data can be found:



V_sign, comparable, series, solvation -- all contain data which can be found in the file name

loopvariablename -- contains a String of the variable looped over

loopvalues -- contains an array length N of all values loopvariable takes in the simulations

output -- only relevant for the simulation code

params -- contains all parameters used in the simulation (the units are found in "Parameter_File.txt")



length -- cutoff length (distance from bulk)

E_start -- electric field in the bulk

R -- physical const.

T -- simulation temp.

F -- physical const.

e0 -- physical const.

c3_start -- salt concentration in the bulk (if looped over dilution, calculated from dilution)

epsilon -- dielectric const.

t3 -- transference number (not used here)

z1,z2,z3 -- charge numbers of the three species (1 refers to the solvent)

M1,M2,M3 -- molar masses of the three species (not used here)

nu1,nu2,nu3 -- molar volumes of the three species

beta2,beta3 -- binding energies between species 1 and 2 or species 1 and 3 respectively

l2m,l3m -- maximum size of the solvation shell for species 2 and 3

RT -- room temp. energy

abstolerance,reltolerance -- tolerance values for the simulation



solution -- contains the simulation data for 7 variables, each of length N, each simulation corresponding to the values in loopvalues



x -- the distance from the bulk

phi -- the local electric potential

E -- the local electric field

rho -- the local charge density

c_1,c_2,c_3 -- the local concentrations of the three species




Info on the looped runs:



dilution -- this modifies params.c3_start via the formula params.c3_start=loopvalues(i)/(params.nu2+params.nu3);

beta2 -- this modifies both params.beta2 and params.beta3 in equal measure

nu3 -- to only consider ionic asymmetry, this modifies params.nu2 as well to keep the total salt size constant using the formula temp=params.nu3; \ params.nu3 = loopvalues(i); \ params.nu2=params.nu2+temp-loopvalues(i);

c3_start -- this only modifies params.c3_start


How to create EDL cross sections from the data:



choose an electrode - bulk electrolyte voltage

in the relevant simulation, find the index j of the closest value in solution(i).phi, or linearly interpolate

calculate the distance from the electrode by subtracting x from the value solution(i).x(j)

cut off the other data at j