Experiment, correlation and molecular simulation for solubility of 4-methylphthalic anhydride in different organic solvents from T = (278.15 to 318.15) K

Solid–Liquid Equilibrium Solubility, Thermodynamic Properties, and Molecular Simulation of Phenylphosphonic Acid in 15 Pure Solvents at Different Temperatures

“…Based on the density functional theory (DFT), , molecular simulation was employed to explain the solubility order. First, the structures of PPOA and the selected solvent were optimized by the Perdew–Burke–Ernzerhof functional of the generalized gradient approximation density functional theory.…”

Measurement and Correlation of Solubility Behavior of Bisphenol A in Binary (Ethyl Acetate + n-Butanol, Ethyl Acetate + 2-Butanol, Ethanol + n-Butanol, and Ethanol + 2-Butanol) Solvents

“…The modified Apelblat model, ,− which was used to correlate the experimental solubility data of bisphenol-A, could be expressed as follows where x is the experimental solubility data and T represents absolute temperature. A , B , and C are model parameters; the corresponding fitting values are listed in Table .…”

Determination and Modeling of d-Histidine Solubility in Several Pure Solvents from 293.15 to 333.15 K

“…The density functional theory used extensively in studying the solute–solvent interactions − is employed here to reveal the influence of interactions between the solvent and solute on d -histidine solubility. In general, higher absolute values of the interaction energy indicate stronger interactions between solvent and solute molecules.…”

“…All computations are carried out through the DMol 3 module of Accelrys Material Studio. The optimization process of d -histidine and solvent molecules is performed by the functional form of Perdew–Burke–Ernzerhof (PBE) and generalized gradient approximation. , A basis set of double numerals and polarization is employed here in describing the valence orbitals of the atoms of H, N, C, and O . The convergence criterion is set to 1 × 10 –6 hartree for self-consistent field evaluation.…”

“…The tolerances of largest displacement, maximum energy, and force are 0.005, 1 × 10 –5 , and 0.002 au, respectively. The correction based on the basis set superposition is used in the calculation procedure. , Some original configurations are constructed for the optimization of the structure to discover the better potential energy surface.…”