A novel method for correlating/predicting the thermodynamic properties of aqueous ions at high T and P

Data showing results of calculations described in the research:

1). Excel files (2024ARC_BAC_Isobaric, 2024ARC_BAC_Isochoric, 1981MAR_FRA_Isobaric, 1981MAR_FRA_Isochoric) with calculations of the values of the standard partial molar volumes, their temperature and pressure derivarives, isobaric and isochoric heat capacities for the hypothetical HOH electrolyte from the literature formulations for water ionization - Arcis et al. (2024) and Marshall and Franck (1981) over wide temperature and pressure ranges.

2). G at P=300 MPa (Mathematica files with calculations pKw_300MPa_1981MAR_FRA.nb, pKw_300MPa_2024ARC_BAC.nb), and their copies in the pdf format (pKw_300MPa_1981MAR_FRA.pdf, pKw_300MPa_2024ARC_BAC.pdf) with results of calculating the Gibbs energy, G2(o), of the HOH electrolyte and pKw on the basis two variants of the proposed model, which were parameterized using two literature formulations for water ionization.

3). Excel files (673-1273 K pKw 2024ARC_BAC.xlsx, 673-1273 K pKw 1981MAR_FRA.xlsx) with calculated values of pKw at 673, 873, 1073 and 1273 K over wide range of water densities, and comparison with results of two literature formulations for water ionization (either 2024ARC_BAC or 1981MAR_FRA).

本数据集包含本研究所述计算的全部结果：
1). Excel文件（2024ARC_BAC_Isobaric、2024ARC_BAC_Isochoric、1981MAR_FRA_Isobaric、1981MAR_FRA_Isochoric），基于Arcis等人（2024）与Marshall及Franck（1981）提出的水电离文献模型，在宽泛的温度与压力区间内，计算得到了假想HOH电解质的标准偏摩尔体积（standard partial molar volumes）、其温度与压力导数、等压（isobaric）热容与等容（isochoric）热容的数值。
2). 包含压力P=300 MPa下的吉布斯自由能G相关计算文件（Mathematica格式文件pKw_300MPa_1981MAR_FRA.nb、pKw_300MPa_2024ARC_BAC.nb），以及对应的PDF格式副本（pKw_300MPa_1981MAR_FRA.pdf、pKw_300MPa_2024ARC_BAC.pdf）；上述文件基于两种经文献水电离模型参数化的改进模型变体，计算得到了HOH电解质的标准吉布斯自由能G2(o)与pKw数值。
3). 另有两组Excel文件（673-1273 K pKw 2024ARC_BAC.xlsx、673-1273 K pKw 1981MAR_FRA.xlsx），其中收录了在宽泛水密度范围内、于673 K、873 K、1073 K及1273 K下计算得到的pKw数值，并将其与两种文献水电离模型（即2024ARC_BAC与1981MAR_FRA）的计算结果进行了对比。