Solid-Liquid Equilibrium Solubility and Molecular Simulation of BPAF in Different Pure Solvents
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The research systematically measured the solubility of bisphenol AF (BPAF) in 11 pure solvents across 278.15-318.15 K. The data indicated that the solubility of BPAF rose alongside temperature across all solutions., following the order: acetone > ethyl acetate > methyl acetate > acetonitrile > ethanol > isobutanol ≈ n-butanol > n-propanol > methanol > toluene > dichloromethane. The modified Apelblat model, the three-parameter van’t Hoff equation, the λh equation, the Wilson model, and the Margules model were used to correlate the experimental data. Among them, the three-parameter van’t Hoff equation gave the best fit. Hansen solubility parameters (HSP) were employed to examine the solubility behavior of BPAF in the examined solvents. The KAT-LSER model analyzed how solvent characteristics influence solubility. BPAF’s electrostatic potential surface reveals electrophilic/nucleophilic sites. Hirshfeld surface revealed specific intermolecular interactions. Finally, the solvation free energy (SFE) and radial distribution function (RDF) between solute and solvent were accurately calculated and analyzed by molecular dynamics simulations. Results indicate that BPAF solubility is governed by multiple interacting factors. This work offers valuable guidance for designing and optimizing bisphenol AF crystallization processes.
