Simulation data for "Modelling the influence of solvation on the electrochemical double layer of salt / solvent mixtures"

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本仓库包含C. Schwetlick、M. Schammer、A. Latz与B. Horstmann所著论文《电化学双层中的溶剂化结构建模（"Modelling Solvation Structure in the Electrochemical Double Layer"）》的模拟数据。 本仓库内的数据均为Matlab工作区存档文件，论文中用于绘图及通用结果的模拟计算结果均存储于此。 文件命名结构示例为"3sS_V+_loopdilution_symmetric_E-4"，具体说明如下： - 3s：代表包含3种组分的模拟任务 - S：代表带有溶剂化过程的模拟（若为0则代表无溶剂化的模拟） - V+：代表覆盖所有正电极电势的模拟（对应V-命名规则） - loop：代表循环迭代式模拟任务 - dilution：代表循环迭代所遍历的变量，此处为相对盐浓度（其他可选变量包括：nu3即阳离子尺寸、beta2即结合能、c3_start即绝对盐浓度） - symmetric_E-4：代表电解质参数的设置说明（此例中为离子尺寸相等，结合能为-4*RT） 文件内部存储的数据字段说明如下： - V_sign、comparable、series、solvation：均为可从文件名中提取的标识类数据 - loopvariablename：存储循环变量名称的字符串 - loopvalues：长度为N的数组，包含模拟中循环变量所取的全部数值 - output：仅与模拟代码相关的字段 - params：存储模拟所用的全部参数（单位信息详见"Parameter_File.txt"） 其中各参数的含义： - length：截止距离（距体相的距离） - E_start：体相电场强度 - R：物理常数 - T：模拟温度 - F：物理常数 - e0：物理常数 - c3_start：体相盐浓度（若以dilution为循环变量，则由dilution计算得到） - epsilon：介电常数 - t3：迁移数（本研究中未使用） - z1,z2,z3：三种组分的电荷数（1代表溶剂） - M1,M2,M3：三种组分的摩尔质量（本研究中未使用） - nu1,nu2,nu3：三种组分的摩尔体积 - beta2,beta3：分别为组分1与组分2、组分1与组分3之间的结合能 - l2m,l3m：组分2与组分3的溶剂化壳层最大尺寸 - RT：室温能量单位 - abstolerance、reltolerance：模拟所用的收敛容差 - solution：存储7个变量的模拟数据，每个变量的长度均为N，每组模拟结果与loopvalues中的数值一一对应。其中包含的变量为： - x：距体相的距离 - phi：局部电势 - E：局部电场强度 - rho：局部电荷密度 - c_1,c_2,c_3：三种组分的局部浓度 循环迭代模拟的参数修改规则如下： - dilution：通过公式`params.c3_start=loopvalues(i)/(params.nu2+params.nu3);`修改params.c3_start - beta2：同步等量修改params.beta2与params.beta3 - nu3：为仅考虑离子不对称性，同步修改params.nu2以保持总盐尺寸恒定，修改公式为：`temp=params.nu3; params.nu3 = loopvalues(i); params.nu2=params.nu2+temp-loopvalues(i);` - c3_start：仅修改params.c3_start 从数据中生成电化学双层（Electrochemical Double Layer，EDL）截面图的步骤如下： 1. 选定电极-体相电解质电势差 2. 在对应模拟中，找到solution(i).phi中与目标电势最接近的数值索引j，或通过线性插值得到对应索引 3. 计算距电极的距离：将solution(i).x(j)与该值相减即可得到 4. 截取j位置之前的所有数据，即可得到所需截面数据