QRL MODEL FOR ELECTROLYTE SOLUTIONS. Theory and computational methods. An example of software implementation.

The most recent publication concerned with the Quasi-Random Lattice (QRL) Model and its application to electrolyte solutions is now available at https://doi.org/10.1016/j.fluid.2024.114243
Temporary share link https://authors.elsevier.com/a/1jtWx1M2A%7ESaAC

The Supplementary Information includes a software version (MATLAB code) implementing computational methods and procedures connected with QRL theory and equations.

The code is cast into four modules, each of them is a stand-alone module.
The examplifying case considered is aqueous HCl at 25°C.
Short overview of the code (currently present in the Supporting Information, https://doi.org/10.1016/j.fluid.2024.114243)
- Module "Power_Series_Density_HCl_25.m"
Implementation of the procedure to calculate solution density and apparent
molar volume of solute from 0 to 8 mol/kg; the calibration set (experimental
densities used) refers to molalities within 1-3 mol/kg (about).
- Module "cL_Parameterization_HCl_25.m"
Calculation of mean activity / osmotic coefficient from 0 to 1.88 mol/kg
after determining the main QRL parameterization (cL) by means of experimental osmotic data (at molalities 1, 1.5, 2, 2.5 mol/kg).
- Module "dcL_dP_Parameterization_HCl_25.m"
Computation of the pressure derivative (dcL_dP) of the cL parameterization and further quantities propeduetical to next module.
- Module "QRL_Extended_Parameterization_HCl_25.m"
Implementation of the procedure to calculate mean activity coefficient, osmotic coefficient, (Abelian) solution density and apparent molar volume of solute for molalities from 1.88 to 16 mol/kg; the calibration set (experimental density and experimental osmotic data used in addition to previous ones) refers to 16 mol/kg (about).

最新发布的关于准随机晶格（Quasi-Random Lattice，简称QRL）模型及其在电解质溶液中应用的论文现已发布，可查阅于https://doi.org/10.1016/j.fluid.2024.114243。附带的补充信息中包含了一个软件版本（MATLAB代码），该代码实现了与QRL理论与方程相关的计算方法和程序。该代码被划分为四个独立的模块。

所考虑的示例案例为25°C下的水合HCl。

以下是代码的简要概述（目前包含在补充信息中，https://doi.org/10.1016/j.fluid.2024.114243）：

- 模块 "Power_Series_Density_HCl_25.m"
实现了从0到8 mol/kg计算溶液密度和溶质表观摩尔体积的程序；校准集（实验密度）指代1-3 mol/kg（约）的摩尔浓度。
- 模块 "cL_Parameterization_HCl_25.m"
通过实验渗透数据（在1、1.5、2、2.5 mol/kg的摩尔浓度下）确定主要QRL参数化（cL）后，计算从0到1.88 mol/kg的平均活度/渗透系数。
- 模块 "dcL_dP_Parameterization_HCl_25.m"
计算cL参数化的压力导数（dcL_dP）以及后续相关量。
- 模块 "QRL_Extended_Parameterization_HCl_25.m"
实现了计算从1.88到16 mol/kg摩尔浓度范围内溶质的平均活度系数、渗透系数、（阿贝尔）溶液密度和表观摩尔体积的程序；校准集（除了之前的实验密度和实验渗透数据外，还使用了16 mol/kg的实验密度和渗透数据）。