Journal of Chemical & Engineering Data最新文献

The molar fraction solubility of Nifuratel in 12 monosolvents, including water, methanol, ethanol, isopropanol, acetonitrile, tetrahydrofuran, ethyl acetate, N,N-dimethylformamide, dimethyl sulfoxide, acetic acid, acetone, and dichloromethane, was measured using the gravimetric method from 293.15 to 333.15 K under 101.3 kPa. In all selected solvents, solubility increases with temperature throughout the experimental temperature range. Dimethyl sulfoxide exhibits the highest solubility, with a value 1000 times greater than that of water, which exhibits the lowest solubility. Five thermodynamic models (the modified Apelblat model, Yaws model, λh model, Wilson model, and NRTL model) were selected to correlate the solubility data. All models demonstrate excellent fitting performance, with the empirical models showing particularly superior results. The calculated Hansen Solubility Parameter results suggest that, in most solvents, dispersion forces play a dominant role in the mixing process, except for water, where hydrogen bonding is the primary factor. Additionally, the thermodynamic mixing properties were incorporated into the Wilson model. The calculated results suggest that the mixing process is spontaneous and predominantly entropy-driven.

Additives are often used to solve the problem of hydrate blockage in pipelines such as carbon dioxide transportation and oil and gas transportation. Thermodynamic inhibitors can enhance the pressures of the hydrate phase equilibrium. The effect of 2-pyrrolidone on the CO₂ hydrate phase equilibrium is investigated in this work. The experimental results indicate that 2-pyrrolidone may act as a thermodynamic inhibitor. 2-Pyrrolidone is a type of cyclic amide substance that contains polar functional groups such as carbonyl groups in its molecular structure. It is bound to water by hydrogen bonds, intensifying competition for water molecules and thereby inhibiting hydrate formation. Its inhibitory influence increases when the mass fraction of 2-pyrrolidone increases.

In the context of global climate change, ocean sequestration has attracted much attention as an important means of reducing CO₂ emissions, and an accurate determination of the diffusion coefficients of CO₂ tracer systems in the oceans is crucial for assessing the efficiency of carbon sequestration. In this study, Raman spectroscopy was used to investigate the variation rule of the diffusion coefficients of pure SF₆, pure CO₂, and different ratios of CO₂–SF₆ gas mixtures under different temperatures, pressures, and salinities, using the NaCl solution prepared in the laboratory as the experimental medium. Not only is the diffusion behavior of SF₆ under low-temperature and high-pressure ocean storage conditions studied in detail but also the influence of SF₆ on CO₂ diffusion coefficients in mixed gases is analyzed, which fills the gap of SF₆ diffusion coefficients under ocean storage conditions and provides important basic data and theoretical support for the development of ocean carbon storage technology.

Aqueous two-phase systems (ATPS) are an effective alternative method for partial or total purification of biomolecules. Using thermodynamic models to determine the liquid–liquid equilibrium activity coefficient in ATPS facilitates the process of obtaining new liquid–liquid equilibrium (LLE) data. Moreover, understanding the interactions that occur during protein transfer is crucial to optimize the application of ATPS in recovering valuable compounds. In this work, UNIFAC modeling of PEG and potassium phosphate-based ATPS was performed. The energy interaction parameters calculated from the interaction between the contribution groups present in the systems allowed a comprehensive study of the forces driving phase separation. Additionally, partition experiments were carried out to evaluate the ability of these ATPS to purify the rCabo lectin. The lectin showed a low interaction with the polymeric top phase and remained most concentrated at the interface. The thermodynamic partition parameters showed that the transference process becomes enthalpically driven as the temperature increases. Therefore, the present results allow for the estimation of new LLE data for ATPS formed by the same contribution groups, which can reduce the number of experiments and optimize the use of ATPS in the partitioning process.

Molecular simulations are increasingly used to predict thermophysical properties and explore molecular-level phenomena beyond modern imaging techniques. To make these tools accessible to nonexperts, several open-source molecular dynamics (MD) and Monte Carlo (MC) codes have been developed. However, using these tools is challenging, and concerns about the validity and reproducibility of the simulation data persist. In 2017, Schappals et al. reported a benchmarking study involving several research groups independently performing MD and MC simulations using different software to predict densities of alkanes using common molecular mechanics force fields [ J. Chem. Theory Comput. 2017, 4270−4280]. Although the predicted densities were reasonably close (mostly within 1%), the data often fell outside of the combined statistical uncertainties of the different simulations. Schappals et al. concluded that there are unavoidable errors inherent to molecular simulations once a certain degree of complexity of the system is reached. The Molecular Simulation Design Framework (MoSDeF) is a workflow package designed to achieve TRUE (Transparent, Reproducible, Usable-by-others, and Extensible) simulation studies by standardizing the implementation of molecular models for various simulation engines. This work demonstrates that using MoSDeF to initialize a simulation workflow results in consistent predictions of system density, even while increasing model complexity.

Physicochemical properties of deep eutectic solvents (DESs) constituted of lithium bis(trifluoromethylsulfonyl)imide (LiTf₂N) as the H-bond acceptor (HBA) and three different H-bond donors (HBDs)─urea, acetamide, and 2,2,2-trifluoroacetamide─in (1:2), (1:3), and (1:4) mole ratios are investigated. The density of these DESs decreases linearly with increasing temperature within the 288–358 K range; it is higher for LiTf₂N/2,2,2-trifluoroacetamide in comparison to LiTf₂N/urea and LiTf₂N/acetamide. Density decreases linearly with increasing HBD per mole of LiTf₂N. The dynamic viscosity is highest for LiTf₂N/urea and lowest for LiTf₂N/2,2,2-trifluoroacetamide; it follows Vogel–Fulcher–Tammann (VFT) temperature dependence. With increasing HBD concentration, the dynamic viscosity of the DES decreases monotonically. Electrical conductivity, surface tension, and refractive index of these DESs at 298 K exhibit considerable variation with constituent and composition. The empirical solvent polarity parameter, E_T^N for all DESs within the investigated temperature range is close to or higher than one, implying these DESs to possess considerably high dipolarity/polarizability and/or HBD acidity. Kamlet–Taft empirical parameters─dipolarity/polarizability (π*), HBD acidity (α), and HBD basicity (β)─reveal that the LiTf₂N/urea DES exhibits the highest π*, followed by LiTf₂N/2,2,2-trifluoroacetamide and LiTf₂N/acetamide; the α is considerably higher for acetamide DES in comparison. The β values of these DESs are fairly low.

Indole-3-butyric acid is a plant growth regulator, and the study of the solubility behavior of indole-3-butyric acid in monosolvents is necessary for its crystallization and isolation process. The solubility data of indole-3-butyric acid in 19 monosolvents (methanol, ethanol, n-propanol, n-butanol, n-pentanol, isopropanol, isobutanol, isopentanol, sec-butanol, methyl acetate, ethyl acetate, butyl acetate, isobutyl acetate, isopropyl acetate, dl-ethyl lactate, dimethyl carbonate, acetone, acetonitrile, and 2-butanone) were determined by the static gravimetric method, and the solubility ranged from 283.15 to 323.15 K. Its solubility in all the solvents studied increased with an increase in temperature. In addition, Hansen solubility parameters were employed to assess the solvency of the solvents, while molecular electrostatic potentials, interaction region indicator, and interaction energies were utilized to determine the internal interactions in indole-3-butyric acid solutions. The solvation behavior is primarily influenced by the solvent polarity (E_T(30)) and hydrogen bonding. Furthermore, the modified Apelblat model, Margules model, NRTL model, and UNIQUAC model were employed to correlate the solubility. Furthermore, the thermodynamic properties of the mixing of indole-3-butyric acid in these solvents were calculated by using the NRTL model.

Oxfendazole is a broad-spectrum anthelmintic that belongs to the class of benzimidazole derivatives. This study determined the solubility of oxfendazole in eight pure solvents (methanol, 2-methoxyethanol, 2-ethoxyethanol, 2-propoxyethanol, diglyme, DMSO, DMF, and DMAC) and two binary mixed solvents (DMSO + ethanol and DMSO + acetone) over the temperature range of 278.15 to 323.15 K (with 5 K intervals). The results indicate that the solubility of oxfendazole in the selected solvents is positively correlated with the system temperature, and in the binary solvent systems, the solubility decreases with increasing mass fraction of the antisolvent. Furthermore, the measured solubility data were correlated using the modified Apelblat equation, λh model, Jouyban-Acree model, NRTL model, and UNIQUAC model, resulting in a good correlation between the predicted values and experimental values, with the modified Apelblat equation demonstrating the best correlated performance.

Boron-containing brines are widely distributed in nature, and within the pH range of salt lakes, B₄O₇^2– is one of the primary boron forms. To express the brine properties and phase equilibrium behavior of boron-containing brine systems, experiments and thermodynamic research based on the eNRTL framework were carried out. Tetraborate aqueous systems are focused in this study: (1) the phase diagram data of K₂B₄O₇–K₂SO₄–H₂O and K₂B₄O₇–K₂SO₄–KCl–H₂O systems at 298.15 and 323.15 K were experimentally determined; (2) the heat capacity of the B₄O₇^2– ion was determined via simultaneously fitting the thermodynamic property and solubility data of Li₂B₄O₇, Na₂B₄O₇ and K₂B₄O₇ aqueous systems; (3) the liquid parameters (interaction parameters between water–ionic pair and ionic pair–ionic pair) and solid parameters (${\Delta }_f{G}_k^{°}$, ${\Delta }_f{H}_k^{°}$, ${\Delta C}_{p,k}^{°}$) for three binary systems (Li₂B₄O₇–H₂O, Na₂B₄O₇–H₂O, K₂B₄O₇–H₂O) and two ternary systems (K₂B₄O₇–K₂SO₄–H₂O, K₂B₄O₇–KCl–H₂O) were determined by fitting the multitemperature phase diagram data; and (4) the complete structures of the phase diagram for the ternary and quaternary systems were predicted. The results demonstrate that (1) the models can effectively describe the solution properties and solid–liquid phase equilibrium behavior of tetraborate-containing aqueous systems, (2) the parameters exhibit thermodynamic consistency, and (3) the predicted complete phase diagram is reasonable.