Uncovering solubility behavior of Prednisolone form II in eleven pure solvents by thermodynamic analysis and molecular simulation

Yin, Qiuxiang; Yang, Jingxiang; Cui, Pingping; Wu, Degui; Wang, Shaopo; Hou, Baohong; Zhou, Ling; Yin, Qiuxiang

doi:10.1016/j.molliq.2021.117376

Cited by 9 publications

(1 citation statement)

References 33 publications

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“…MEPS can characterize the overall charge distribution and reflect the interaction between molecules . The ERT molecule and four solvent molecules were geometrically optimized at B3LYP-D3(BJ)/6-311g (d, p) level by GAUSSIAN09 software, and then the single point energy was calculated at M06-2X/def2-TZVP level to obtain the wave function file. According to the wave function, Multiwfn3.7 − was then chosen to carry out MEPS analysis while VMD 1.9.3 software was employed for visual processing.…”

Section: Experimental Sectionmentioning

confidence: 99%

Uncovering the Solvent–Solute Interaction Mechanism in Nucleation of Erythritol Based on Metastable Zone Widths: Experimental Kinetics and Molecular Dynamics Simulations

Tang

et al. 2023

Ind. Eng. Chem. Res.

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The polythermal method (PTM) was employed to measure metastable zone width (MSZW) of erythritol (ERT) in solvents containing different hydrogen bond acceptor (HBA) capacities. The nucleation behavior of ERT was explained by modified Sangwal’s theory. In order to further uncover the effect of interaction mechanism between solvent and solute molecules on the nucleation rate of ERT, the molecular electrostatic potential surface (MEPS), Hirshfeld surface (HS) analysis, and radial distribution function (RDF) were calculated and analyzed. It was found that the strength of solvent–solute interaction was mainly related to the HBA ability of the solvent: the greater the HBA ability was, the stronger the hydrogen bond between the solvent and solute molecules would be, resulting in more difficulty for the solute to separate from the solvent, which then widens the MSZW and leads to a lower nucleation rate, a smaller critical nucleation size, and a longer induction time. Additionally, the induction time under different supersaturation ratios was measured to analyze the nucleation mechanism of ERT. At a high supersaturation ratio, the nucleation mechanism was homogeneous, while at a low supersaturation ratio, the nucleation mechanism was heterogeneous. The calculated interface energy based on the classical nucleation theory was compared with the interface energy calculated by modified Sangwal’s theory. The two calculated values were in good agreement, which further lay the foundation for the application of modified Sangwal’s theory.

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