In benzene hydrogenation, benzene, cyclohexane, and cyclohexene form a ternary azeotrope with close boiling points, making separation energy-intensive and underscoring the need for sustainable strategies. This study applies a comprehensive extractive distillation framework that integrates molecular-level entrainer screening, process intensification, and multi-objective optimization, thereby providing a unified platform to evaluate and compare advanced intensified configurations. Ethylene glycol was identified as the optimal entrainer through COSMO-SAC-based molecular analysis and relative volatility evaluation. To improve separation performance, five intensified configurations were systematically explored, incorporating heat integration, intermediate reboilers, and heat pump assistance either individually or in combination. A multi-objective optimization framework based on the NSGA-III algorithm was applied to minimize total annual cost (TAC) and greenhouse gas emissions, while the TOPSIS method was employed to determine the most favorable trade-off solution from the Pareto front. The hybrid configuration combining all three intensification strategies achieved the best overall performance, reducing TAC by 25.3% and emissions by 37.8%. This work demonstrates the novelty and synergy of combining quantum chemistry-guided solvent selection, multi-criteria optimization, and hybrid intensification strategies. The proposed framework not only enables low-emission separation of complex ternary azeotropes but also offers a transferable methodology applicable to a wide range of industrial systems.

Vonoprazan fumarate (VPF) is a novel potassium-competitive acid blocker that exhibits superior acid suppression compared to proton pump inhibitors. The solubility of VPF in water, methanol, ethanol, dimethylformamide, and mixed solvents of water + acetonitrile, water + acetone, methanol + acetone, and ethanol + acetonitrile was determined by a gravimetric method within the temperature range of 283.15-333.15 K under atmospheric pressure. The solubility data of VPF are positively related to the temperature in all selected solvents. In pure solvents, the solubility of VPF follows the order of DMF > methanol > ethanol > water. In the four cosolvent mixtures, the maximum solubility effect occurred as the solvent composition changed. The maximum values can be observed at x(2)(0) = 0.6 for water + acetonitrile and water + acetone mixtures, x(2)(0) = 0.8 for ethanol + acetonitrile, and x(2)(0) = 0.9 for methanol + acetone. The solubility data were fitted by the modified Apelblat model, van't Hoff model, and modified Jouyban-Acree model. The modified Apelblat model had the best-fitting performance. The thermodynamic properties of the dissolution process were also calculated to interpret the solubility results. In addition, crystallization experiments were designed based on the solubility data. Single crystals of VPF were obtained, and the crystal structure was analyzed. Meanwhile, the crystal shape of VPF was also investigated, and the results show that the shape depends on both solvent type and solvent composition.

Aluminium oxide (Alox) has long been recommended for use as an additional cleanup step to remove naturally occurring long-chain biogenic n-alkanes that interfere with the quantification of mineral oil saturated hydrocarbons (MOSH). However, the retention mechanism of Alox remains insufficiently understood, and the extent of MOSH loss across carbon-chain ranges during Alox treatment has not been systematically quantified. This study is the first to systematically quantify MOSH losses during Alox clean-up in a chain-length-resolved manner, based on the analysis of 150 vegetable oil samples representing 12 different oil types. The results demonstrate that MOSH below C20 is not measurably affected, while losses for C20-C25 remain below 5%, with progressively increasing losses observed at higher carbon numbers. These findings address the gaps described in earlier literature regarding Alox's uncertain retention behaviour as a pre-treatment method to quantify MOSH in vegetable oil samples. Quantitative MOSH profiling was further used to support a population-level dietary exposure assessment, indicating low MOSH exposure and high margin-of-exposure (MOE) values for the Chinese population. Collectively, this work provides critical analytical evidence supporting the appropriate application of Alox in MOSH determination and illustrates the relevance of the occurrence data generated in this study for screening-level exposure assessment of MOSH from vegetable oils.

Herein, a bimetallic zinc-cobalt metal-organic framework (ZnCoMOF) microsphere cluster with abundant oxygen vacancies was rationally designed and synthesized for visible-light-driven photocatalytic CO2 reduction. XPS results reveal that the substitution of Co3+ by Zn2+ modulated the electronic structure of Co sites, reduced the Co3+/Co2+ ratio, and generated electron-rich Co2+ centers as well as oxygen vacancies. The reversible Co3+/Co2+ redox pair accelerates charge migration, while oxygen vacancies inhibit carrier recombination. Moreover, electron-enriched Co2+ favor CO2 activation. The synergistic effect of multiple active centers optimizes reaction kinetics and catalytic performance. The optimized Zn0.3Co1MOF delivered a CO yield 2.21 times as high as that of pristine CoMOF, reaching 5.33mmolg-1 within 4h, and it achieved an ultrahigh CO selectivity of 100%. The enhanced performance benefits from Zn-induced electronic modulation and synergistic catalysis. Notably, in a diluted CO2 atmosphere, the product composition exhibits an obvious transition from CO to CH4 with the decrease in CO2 concentration. Lower CO2 concentration contributes to a higher CH4 yield and greater CH4 selectivity in the products. Under 20% CO2 atmosphere, the CH4 production reached 0.36mmolg-1 within 4h with an ultra-high CH4 selectivity of 100%. These results indicate that in the ZnxCo1MOF-catalyzed CO2 reduction system, product selectivity can be readily modulated by adjusting CO2 concentration. This offers a facile strategy for the efficient utilization of low-concentration CO2 from industrial flue gas.

The isobaric vapor-liquid equilibrium (VLE) data for the binary system of ethylene glycol diacetate (EGDA) and 1,2-butanediol diacetate (1,2-BDDA) were measured at 5.00, 10.00, and 15.00 kPa using a modified Rose-Williams equilibrium still. The thermodynamic consistency of the experimental data was confirmed by Fredenslund and Van Ness tests. The measured data were correlated with the nonrandom two-liquid (NRTL), universal quasi-chemical, and Wilson activity-coefficient models, and the corresponding binary interaction parameters were obtained through regression. The accuracy of each model was evaluated using the root-mean-square deviations (RMSDs) of the vapor-phase mole fraction (y 1) and equilibrium temperature (T). All three models satisfactorily reproduced the experimental results, with the NRTL model showing the best agreement. The reliable VLE data and correlations reported in this work provide essential thermodynamic information for the modeling and design of separation processes involving EGDA and 1,2-BDDA.

D-psicose is a naturally occurring six-carbon ketose with moderate sweetness and low calories. In this work, the solubility of D-psicose in four binary solvents, including methanol + n-propanol, methanol + isopropanol, methanol + acetone, methanol + acetonitrile, was determined by gravimetric method at 283.15 K to 323.15 K. The solubility of D-psicose in these mixed solvents increases with rising temperature. At the same temperature, the solubility increases with increased methanol content in the solvent mixtures. The modified Apelblat model, van't Hoff model, lambda h model, the nonrandom two-liquid (NRTL) model and the Apelblat-Jouyban-Acree model were used to correlate the solubility data. The results show that the modified Apelblat model has the best fitting performance. The thermodynamic dissolution functions of D-psicose in the solvent mixtures were calculated using the van't Hoff equation and enthalpic-entropic compensation was discussed. The thermodynamic parameters of the mixing process were also calculated by the NRTL model. Furthermore, the preferential solvation of Dpsicose by methanol was analyzed using the inverse Kirkwood-Buff integrals method. Some crystallization experiments were also carried out, and the crystalline products grown from the four mixed solvents exhibited different morphology. The molecular structure of dominant crystal faces was presented and powder properties of D-psicose crystals were also measured. This study provides thermodynamic data and predictive models for Dpsicose, which enable design and optimization of the crystallization process.

This study develops a spherical crystallization approach using a small amount of water, which avoids adding extra bridging agents. Notably, a new ternary solvate of pantoprazole sodium (PS–BuOH–H2O) was obtained, and its crystal structure was determined by single–crystal X-ray diffraction. The crystal packing and Hirshfeld surface analyses were performed to identify intermolecular interactions within the crystal. In the crystal lattice, water molecules not only coordinate to the sodium ion of pantoprazole sodium but also form a hydrogen bond with n-butanol via O6–H6A···O5. In order to regulate the particle morphology, the effects of crystallization conditions were investigated, including water content, feeding rate of water, solute concentration, temperature, cooling rate, and stirring rate. It was discovered that water plays a key role in promoting the spherical crystallization of PS–BuOH–H2O. In addition, the morphology of the solvate was closely related to the competition process of crystal agglomeration and spherulitic growth. By optimizing the process parameters, well–developed spherical particles could be prepared and stepwise evolution of spherulites via noncrystallographic branching was observed. This study established a water–induced spherical crystallization technique, offering a promising strategy for preparing new crystal forms and improved particle morphology.

Imatinib mesylate has been identified as a tyrosine kinase inhibitor that selectively inhibits Abl tyrosine kinases, including Bcr-Abl. It exhibits many polymorphic forms, with the most stable and commercialized polymorphs known as the α and β forms. In the present study, the compatibility between the polymorphs of Imatinib mesylate and selected excipients (MCC, HPMC, PVPP, SiO2, MS, and CaHPO4) was investigated by differential scanning calorimetry (DSC), Raman spectra, X-ray diffraction (XRD) technique, and isothermal stress testing (IST). The results revealed that polymorph α of Imatinib mesylate has poor compatibility with selected excipients at high temperatures. As a contrary, polymorph β of Imatinib mesylate shows high compatibility with the selected excipients except MS under high temperatures.

The cyclic distillation column, operating in the separate phase motion (SPM) mode, has gained significant attention in distillation technology. The Maleta tray has been specifically designed for cyclic operations and successfully applied in industrial plants. This study used computational fluid dynamics (CFD) to investigate the fluid mechanics performance of the Maleta tray based on a minimal unit model. The gas–liquid contact state and fluid dynamic performance indicators, such as dry–wet pressure drop were analyzed under different structure parameters, such as the strip angle (θ) and circular orifices opening ratio (Φ). Based on the simulations, a mathematical model was developed to describe the relationship between wet pressure drop, liquid layer height H, and the gas load factor Fs, and the effective operating range for the tray under various conditions was also identified. It was indicated the optimal performance could be achieved at θ = 30° and Φ = 8.43

Salbutamol sulfate is a selective β2-receptor agonist used to treat asthma and chronic obstructive pulmonary disease. The crystals of salbutamol sulfate usually appear as needles with a relatively large aspect ratio, showing poor powder properties. In this study, spherical particles of salbutamol sulfate were obtained via antisolvent crystallization. Four different antisolvents, including ethanol, n-propanol, n-butanol, and sec-butanol, were selected, and their effects on crystal form and morphology were compared. Notably, a new solvate of salbutamol sulfate with sec-butanol has been obtained. The novel crystal form was characterized by single-crystal X-ray diffraction, revealing a 1:1 stoichiometric ratio between solvent and salbutamol sulfate in the crystal lattice. In addition, the effects of crystallization temperature, solute concentration, ratio of antisolvent to solvent, feeding rate, and stirring rate on the morphology of spherical particles were investigated in different antisolvents. We have found that crystals grown from the n-butanol–water system at optimal conditions (25 °C, antisolvent/solvent ratio of 9:1, and drug concentration of 0.2 g·mL−1) could be developed into compact and uniform spherulites. The morphological evolution process was also monitored, and the results indicated a spherulitic growth pattern, in which sheaves of plate-like crystals gradually branched into a fully developed spherulite. This work paves a feasible way to develop new crystal forms and prepare spherical particles of pharmaceuticals.

In this work, using various Span series surfactant (Span 40, Span 60, and Span 80) liquor, three types of newly functional palygorskite adsorbents were developed for removing multiple aflatoxins from peanut oil. The palygorskite infiltrated with Span surfactants all showed excellent detoxification ability in the adsorption of aflatoxins. The removal of AFB(1) by palygorskite infiltrated with Span 40, Span 60, and Span 80 was 94.75 %, 93.85 %, and 91.99 %, respectively. Compared with unmodified palygorskite, the removal of aflatoxins by the three adsorbents was increased by 10.05 %, 9.58 %, and 8.40 %, respectively. What's more, the retention of nutrients in peanut oil was enhanced after treatment with modified adsorbents. Among them, the retention rate of sterols in the oil after Span 40-palygorskite detoxification was increased by 18.71 %, and the tocopherol was increased by 11.20 %. Lastly, the adsorption mechanism was further discussed using kinetic, isothermal, and thermodynamic models. The Freundlich isothermal, Dubinin-Radushkevich model, and the pseudo-second-order rate expression all exhibited a strong association with the test results. The adsorption process mainly involved ion exchange, hydrophobic interactions, and pore-filling effects. Thermodynamic analysis (Delta G(0) < 0, Delta H-0 > 0, Delta S-0 > 0) denoted that the adsorption effect was spontaneous and endothermic. The composite adsorbents could be a suitable candidate for the elimination of multiple aflatoxins with the merits of high detoxification efficiency, low preparation cost, green, and safety, which may open up new ideas for the creation of novel adsorbents in the fats and oils industry.

The urea oxidation reaction (UOR) is regarded as a promising pathway for electrocatalytic hydrogen production due to its significantly lower theoretical voltage compared to conventional water oxidation. Reasonable charge distribution is crucial for enhancing urea molecule adsorption and bond cleavage, which can be optimized through rational heterostructure design. In this study, a novel heterojunction catalyst (i.e., Ni3Se2@NiMoO4/NF), featuring a built-in electric field, is synthesized. This architecture creates an electrophilic region on the Ni3Se2 side and a nucleophilic region on the NiMoO4 side, facilitating selective activation of electron-withdrawing and electron-donating groups in the urea molecule. Thereby accelerating C & horbar;N bond dissociation. The catalyst exhibits exceptional UOR performance, attaining a current density of 100 mA cm-2 at a 1.31 V (vs reversible hydrogen electrode) record-low potential, with sustained operation exceeding 140 h. Furthermore, it functions as a bifunctional catalyst in a UOR||HER system, achieving 10 mA cm-2 at 1.35 V, with sustained operation over 168 h. This study elucidates the reaction mechanism of urea electrooxidation at the molecular level and demonstrates that the built-in electric field can precisely modulate charge distribution during the catalytic process. These insights offer a strategic pathway for the development of high-efficiency, energy-saving urea-assisted hydrogen production systems.

Valsartan (VAL) is a famous drug which is widely used in the treatment of hypertension. It is quite difficult to separate the crystalline VAL with good crystal morphology from solution. In this work, the solution-mediated phase transformation of VAL is studied for efficiently preparing stable crystals. The effects of temperature, solute concentration, seeds and agitation rate on the transition behavior of VAL were investigated. Interestingly, two different amorphous forms and one crystalline form are discovered coexisting in the phase transformation stage. A stable crystalline VAL has been obtained by controlling the phase transformation process. Meanwhile, it is found that fibrous solids appear and then gradually converts into plate-like crystals or spherical particles. In order to regulate the crystal shape and size of VAL, the ultrasound-assisted crystallization with or without additive was studied. The results indicate that ultrasound has significantly accelerated the phase transformation process. The aggregation of particles was suppressed by ultrasound and the average crystal size could become even smaller than 5 mu m. Furthermore, we discovered that some additives including small molecules and polymers exerted influence on particle size distribution. Molecular dynamics simulations were carried out to explore the role of solvent and additive on molecular assembly of VAL, helping understand the mechanism of the above crystallization process. This work highlights new possibilities to facilitate phase transformation and give new insights on the role of ultrasound and additive in regulating the solid form, crystal shape and size.

This study presents a novel electromagnetic wave absorber with exceptional ultra-broadband performance, fabricated by in-situ coating flocculent polyaniline onto flake BaFe12O19 (BaM). The optimally synthesized BaM component provides significant magnetic loss primarily through ferromagnetic resonance. Concurrently, the polyaniline coating contributes substantial dielectric loss via conduction loss, interface polarization, and dipole polarization. Critically, the composite's unique Cortaderia selloana-like hierarchical structure significantly enhances electromagnetic wave dissipation by promoting multiple scattering and prolonging the propagation path within the material. After meticulous optimization, the composite achieves an outstanding minimum reflection loss of -67.36 dB and an ultra-wide effective absorption bandwidth of 8.32 GHz at a remarkably low filler loading of only 30 wt%. Furthermore, practical radar cross-section simulations demonstrate a significant reduction of -20.55 dBm2, coupled with a narrowed detectable angle, confirming the composite's excellent potential for broadband radar stealth applications by making targets significantly harder to detect and identify.

Biopolymer flooding is one of the most recently developed technologies to enhance oil recovery (EOR). A novel exopolysaccharide named WL is produced by members of the genus Sphingomonas sp. WG. WL was mixed with a nonionic surfactant (BE1). The FTIR measurements of the mixture were systematically investigated. Moreover, the rheological properties of WL-BE1 were observed to be maintained under high temperature and high salinity conditions. This paper compared the enhanced oil recovery with WL and WL-BE1. The test showed: the two inflection points on the surface tension curve indicated intermolecular interactions between WL and BE1. The combination of WL and BE1 resulted in the formation of networks in the solution through electrostatic and hydrogen bonding interactions. Additionally, the mixture maintains stable rheological properties even under high-temperature and high-salinity conditions. The mixtures of WL-BE1 system could enhance the oil displacement efficiencies by 24.73

Dicyandiamide (DCD) is an important chemical raw material. The solid-liquid equilibrium solubility of DCD in three kinds of binary solvent mixtures (N,N-dimethylformamide (DMF) + ethanol, DMF + acetonitrile, DMF + acetone) at T = (283.15-323.15) K was determined by gravimetric method. The thermodynamic parameters of DCD dissolution in solvents were studied. The solubility of DCD in the three groups of binary mixed solvents increases with the increase of temperature. In three binary mixed solvents, the solubility of DCD increases monotonically with the increase of DMF composition. The modified Apelblat model, van't Hoff model, lambda h model, the nonrandom two-liquid (NRTL) model and the Apelblat-Jouyban-Acree model were used to correlate the solubility data. The results show that the modified Apelblat model have the best correlation with the solubility of DCD. The calculation of thermodynamic parameters during the dissolution process indicates that dissolution is exothermic and driven by both enthalpy and entropy. This work can provide reference for improving the crystallization process of DCD, as well as for improving the chemical production process using DCD as raw material.

Crystal agglomeration is a common phenomenon for most chemicals and pharmaceuticals. The formation of agglomerates usually lowers product purity and generates a broad particle size distribution. This review focuses on preventing agglomeration in solution crystallization, the storage of crystals, and pharmaceutical preparation processes. The agglomeration mechanisms in these stages are analyzed and the effects of operating parameters are summarized. Furthermore, effective control means related to the crystallization environment are elaborated, including solvents, ultrasound, and additives. Special attention is paid to the influence of additives in preventing the aggregation of both suspensions and dried powders. Besides additives used in solution crystallization, the roles of anti-caking agents, stabilizers of nanosuspensions, and excipients of solid dispersions are also discussed. The additive type and properties like hydrophilicity, hydrophobicity, ionic strength, viscosity, the steric hindrance effect, and intermolecular interactions between additives and crystals can greatly affect the degree of agglomeration.

Bioremediation is a promising technology to treat the petroleum hydrocarbon contamination. In this study, the strengthen of alkane metabolism and transport activity in Yarrowia lipolytica resulted in increased degradation of n-hexadecane. The highest degradation rate of 10 g/L n-hexadecane of engineered Y. lipolytica was 75.12% at 96 h, and the wild-type was 45%. Candida bombicola, which could produce sophorolipids, was cultured with the engineered Y. lipolytica to construct microbial consortia for improving the degradation. The highest degradation rate by the microbial consortia reached 81.57% at 96 h. Transcriptomic analysis showed the expression levels of genes related to alkane metabolism in engineered Y. lipolytica was down-regulated. Thus, the alcohol dehydrogenase activity was further strengthened, and the degradation rate of 20 g/L n-hexadecane were significantly increased. The 20 g/L n-hexadecane degradation rate of newly engineered Y. lipolytica reached 57.89%, and that of the microbial consortium reached 72.28%. This study provides new insights into the construction of synthetic microbial consortia for high-efficient degradation of n-hexadecane.

In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH2Cl2) solvent system and dichloromethane-n-hexane (CH2Cl2-C6H14) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH2Cl2 diffusion coefficient before and after the addition of C6H14 was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C6H14 could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.

The solubility of d-psicose in 15 pure solvents, including methanol, ethanol, n-propanol, isopropanol, n-butanol, 2-butanol, n-amyl alcohol, n-hexyl alcohol, acetonitrile, ethyl formate, methyl acetate, ethyl acetate, butyl acetate, acetone, and 2-butanone, was determined by the gravimetric method in the temperature range of 283.15-323.15 K. The solubility of d-psicose was the highest in methanol and the lowest in acetonitrile. At the temperature of 298.15 K, the solubility of d-psicose in alcohol solvents is as follows: methanol > ethanol > isopropanol > n-propanol >2- butanol > n-butanol > n-amyl alcohol > n-hexyl alcohol. The solubility in the esters is as follows: ethyl acetate > ethyl formate > methyl acetate > butyl acetate. The solubility in ketone solvents is as follows: acetone >2-butanone. The modified Apelblat model, lambda h model, nonrandom two-liquid (NRTL) model, and Van't Hoff model were used to analyze the solubility data of d-psicose in 15 pure solvents. The solvent effect of d-psicose in the measured solvent was investigated by KAT-LSER model. The results show that hydrogen bond acidity and Hildebrand solubility parameters have important effects on the solubility of d-psicose. The thermodynamic properties of the mixing process were calculated according to the NRTL equation, which shows that the mixing process is spontaneous and entropy-driven.