As a large-volume industrial solid waste generated during the production of wet-process phosphoric acid, the primary disposal method for phosphogypsum (PG) currently involves centralized stockpiling, which requires substantial land use. Additionally, PG contains impurities, such as phosphorus, fluorine, and alkali metals, that may pose potential pollution risks to the surrounding environment. However, the mechanisms governing the co-release of phosphorus and fluorine impurities alongside valuable metal cations during leaching remain unclear, posing challenges to efficient disposal and utilization. This study compares the leaching characteristics of cations and anions in PG of different particle sizes through static pH leaching experiments. Using Visual MINTEQ simulation combined with XRD, XPS, and FT-IR characterization methods, we analyzed the leaching mechanisms and key controlling factors for various metal elements and inorganic elements, like phosphorus and fluorine, under different pH conditions. The experimental results show that Ca, Al, Fe, Ti, Ba, Sr, Y, and PO₄³⁻ in PG are more easily released under acidic conditions, while Si, Zn, Co, and F are primarily influenced by the content of soluble components. The dynamic “dissolution–crystallization” reaction of CaSO₄·H₂O significantly impacts the leaching of fluorine, and the XRD, XPS, and FT-IR characterization results confirm the presence of this reaction during the leaching process. This research provides theoretical guidance for the environmental risk assessment of stockpiled PG and the recovery of phosphorus, fluorine, and valuable metal resources from PG.

Steroid hormone molecules may exhibit very different functionalities based on the associated functional groups and their 3D arrangements in space, i.e., absolute configurations and conformations. Infrared (IR) and vibrational circular dichroism (VCD) spectra of four different steroid hormones, namely dehydroepiandrosterone (DHEA), 17α-methyltestosterone (MTTT), (16α,17)-epoxyprogesterone (Epoxy-P4), and dehydroepiandrosterone acetate (AcO-DHEA), were measured in deuterated dimethyl sulfoxide and some also in carbon tetrachloride. Extensive conformational searches were carried out using the recent developed conformer-rotamer ensemble sampling tool (CREST) which also accounts for solvent effects using an implicit solvation model. All the CREST conformational candidates were then reoptimized at the B3LYP-D3BJ/def2-TZVPD with the PCM of solvent. The good agreements between the experimental IR and VCD spectra and the theoretical simulations provide a conclusive information about their conformational distribution and absolute configurations. The experimental and theoretical IR and VCD spectra of AcO-DHEA in the carbonyl and alkene stretching region showed some discrepancies, and the possible causes related to solvent effects, large amplitude motions and levels of theory used in the modelling were explored in detail. As part of the investigation, additional calculations at the B3LYP-D3BJ/6-31++G (2d,p) and B3LYP-D3BJ/cc-pVTZ levels, as well as some ‘mixed’ calculations with the double-hybrid functional B2PLYP-D3 were also carried out. The results indicate that the double-hybrid functional is important for predicting the correct IR band pattern in the carbonyl and alkene stretching region.

In this study, simultaneous extraction and purification of isoflavonoids from Radix Puerariae was carried out by the microwave-assisted aqueous two-phase extraction technique (MAATPE). An ethanol/K₂HPO₄ system was used to form an aqueous two-phase system. The critical factors, namely, the concentrations of K₂HPO₄ and ethanol, solid–liquid ratio, extraction temperature, extraction time, and microwave power were investigated. Subsequently, the least squares support vector regression (LS-SVR) as a machine learning method was used to establish the model and predict extraction yield. The final conditions were concluded as follows: ethanol concentration 29.5% (w/w) and K₂HPO₄ concentration 24.9% (w/w), extraction temperature 79 °C, extraction time 8 min, and microwave irradiation power 600 W. Under the optimal condition, the extraction yield of total isoflavonoids reached 13.39%, which was similar to the predicted value of 13.48%. The recovery of isoflavonoids was 94.6%, and the yield of puerarin was 49.5 mg/g.

The solution microstructure during the ferric sulfate-assisted precipitation of calcium fluoride was systematically investigated using molecular dynamics simulations and DFT methods. The microscopic behavior of various ions in a calcium fluoride box in the presence of ferric sulfate was simulated using MD. The corresponding hydrated cluster structures were extracted from the MD trajectory; then, the structure was optimized and the frequency was calculated at the B3LYP/6–311++G(d, p) level. The results show that no hydrated clusters had imaginary frequencies. Based on the topology, interaction region indicator, and surface electrostatic potential and binding energy analysis of the hydrated clusters, it was revealed that ferric ions are easily hydrolyzed to form hydrated clusters of ferric hydroxide at higher pH levels. The most stable of these structures is [Fe(OH)₃·(H₂O)₂], which has the lowest binding energy. During the ferric sulfate coagulation process, calcium fluoride clusters and ferric hydroxide clusters could form binuclear clusters through electrostatic interaction. The two metal centers in the binuclear cluster, Ca and Fe, are connected by hydroxide ions.