Supplementary data for "Modeling partially associated NaCl solutions with the SIT framework: temperature and pressure dependence of binary interaction parameters up to 600 K and 100 MPa"
Description
This dataset contains the Mathematica files, input data, and calculated results supporting the manuscript "Modeling partially associated NaCl solutions with the SIT framework: temperature and pressure dependence of binary interaction parameters up to 600 K and 100 MPa" by Andrey V. Plyasunov (Fluid Phase Equilibria). The dataset includes: Folder 1: Archer-Carter_Model Mathematica implementation of the Archer and Carter [3] model for calculating the recommended values of γ± and φ of NaCl solutions 273.15–598.15 K, pressures (Ps and 100 MPa), and molalities (0.5–6.0 mol kg⁻¹) covered in the study. Folder 2: SIT_Parameter_Determination Mathematica files for determining the SIT parameter ε₁ at all temperatures and pressures for three approximations: (i) ε₂ = 2ε₁, ε₃ = ε₁ (preferred model) (ii) ε₂ = ε₃ = 2ε₁ (iii) Full dissociation Fitted ε₁ values, σ(ln γ±), σ(φ), and the degree of dissociation α at all conditions. Folder 3: MonteCarlo Mathematica scripts for Monte Carlo propagation of the uncertainty in log₁₀ Kass° (σ = 0.174) to α, γ±, and φ. Results for four representative conditions: 298.15 K and 598.15 K, at both P_s and 100 MPa.