The known correlation dependencies B0 = B0(β), B0 = B0(ω), and B0 = B0(β, ω) relating the critical amplitude of the liquid-gas coexistence curve B0 with the critical index β of the saturation line and with the acentric factor ω are analyzed. Based on the dependence B0 = B0(β, ω), it is shown that correlations for B0 that depend only on one individual parameter of the substance ω do not allow taking into account the behavioral features of B0 for substances such as, for example, water and heptane. Therefore, to more fully take into account the behavioral features of the coexistence curve in an asymptotic neighborhood of the critical point, the correlation dependence B0 = B0(β, ω, Zc) = C0 + C1ω + C2Zc + C3β, where Zc is the critical compressibility factor and C0, C1, C2, and C3 are the constant coefficients, is proposed. In the proposed correlation dependence, β, ω, and Zc are the independent variables. The correlation B0 = B0(β, ω, Zc) is tested in the ranges of 3.0 ≤ β ≤ 3.85 and –0.398 ≤ ω ≤ 3.65 of the data on the critical amplitude B0 of 25 substances (89 points (B0, β)). The proposed correlation B0 = B0(β, ω, Zc) describes the experimental data with a maximum deviation of up to 6
The adsorption of the anthraquinone dye Acid Blue 80 on bentonite modified with aluminum and iron oxides has been studied. It was found that clay modification leads to an increase in the specific surface area and sorption capacity. The effect of physicochemical parameters on adsorption has been investigated. It was determined that the adsorption capacity increases with an increase in the pH of the medium from 3.5 to 4.1 and decreases with a further increase to pH 10. It was also found that adsorption decreases with increasing sorbent loading and increases with increasing initial dye concentration. At an initial concentration of 210 mg/L, the adsorption is 40 mg/g. The equilibrium isotherm of the dye adsorption is analyzed using the Langmuir, Freundlich, and Temkin models. According to the values of the correlation coefficients, the experimental isotherm best correspond to the Freundlich model describing polymolecular adsorption on an inhomogeneous surface. The kinetics of the dye adsorption satisfies the pseudo-first order kinetic model. The results showed that the modified bentonite is a highly effective sorbent of the Acid Blue 80 and has prospects for use as a sorbent for removing anthraquinone dyes from wastewater.
The electrical conductivity of 1-alkylpyridinium ionic liquids with the bromotrichloroferrate anion in acetone in the temperature range of 298–318 K has been studied. According to the obtained conductometric data, the ion association constants (Ka), the limiting molar electrical conductivities (λ0), and the Gibbs energy of association ( Δ G_a^0 ) in solutions were calculated for the studied compounds by the Lee–Wheaton method. The values of enthalpy ( Δ H_a^0 ) and entropy ( Δ S_a^0 ) of association are obtained from the temperature dependence of the equivalent electrical conductivity (EC). The Walden–Pisarzhevsky product was calculated for all the studied compounds. The activation energies (Eκ) of the specific electrical conductivity are calculated. Conclusions are drawn regarding the influence of the structure of 1-alkylpyridinium bromotrichloroferrates on the thermodynamic parameters of association and the activation energy of electrical conductivity in acetone solutions.
The structural features and a series of properties of Ca_xLa_1 - xAlO_3 (x = 0–0.3) aluminates have been studied. The limits of stability of the cubic perovskite Ca_xLa_1 - xAlO_3 structure under the isomorphic substitution La3+ → Ca2+ have been determined by X-ray diffraction analysis. The dependence of the state of oxygen on the surface of the obtained samples on their composition has been studied by X-ray photoelectron spectroscopy (XPS). Based on a comparison of the XPS data with the catalytic properties of Ca_xLa_1 - xAlO_3 samples in the oxidation of C1–C3 alkanes, it was concluded that point defects (oxygen radical ions O– and surface OH– groups) are involved in the activation of reactant molecules, hydrocarbons and oxygen.
The present contribution reports on the stability constants of mononuclear, protonated, and binuclear cadmium(II) complexes with cryptand[2.2.2] in aqueous solution at a temperature of 298 K that were determined potentiometrically. The structure and geometric parameters of cadmium(II) cryptates were elucidated using quantum-chemical calculations. NMR studies of the resulting complexes were performed to confirm their structure.
The temperature dependence of the heat capacity of dopamine hydrochloride is first determined by adiabatic vacuum calorimetry in a range of 83–349 K; extrapolation to 0 K is conducted by the Kelley–Parks method. The following standard thermodynamic functions of crystalline dopamine hydrochloride are determined: heat capacity C^∘_p (T), enthalpy [H°(T) − H°(0)], entropy S°(T), and Gibbs function [G°(T) − H°(0)] for a temperature range of T → 0 to 350 K. The crystal structure of dopamine hydrochloride is studied by X-ray diffraction analysis at temperatures of 100, 200, 300, and 400 K (space group Pca21); the coefficients of thermal expansion in a temperature range of 100–400 K are calculated. The degradation temperature and thermodynamic characteristics of melting of dopamine hydrochloride are determined by thermogravimetric analysis and differential scanning calorimetry, respectively.
Copper(II)–1-methyl-2-mercaptoimidazole (1MI) complexation in water–ethanol solvents of variable composition is studied by potentiometric titration. It is found that the interaction of Cu2+ with 1MI in water–ethanol solvents leads to the formation of [Cu21MI]4+, [Cu(1MI)2]2+, [Cu(1MI)4]2+, and [Cu(1MI)6]2+ complex species. The overall stability constants of the complexes are calculated; the validity of complexation is confirmed by a satisfactory change in the experimental (Eexp) and theoretical electrode potential (Etheor) of the system at each titration point. For copper(II)–1MI complexes in water–ethanol solvents, the dependences of overall stability constants on ethanol concentration exhibit an extreme behavior, except for the [Cu(1MI)6]2+ complex species, for which the stability monotonically decreases with an increase in ethanol concentration. Analysis of the solvation contributions of the chemical reaction participants to the change in the Gibbs energy of transfer shows that the decrease in the stability of the complexes upon transferring from water to water–ethanol solvents is determined by the difference in the solvation contributions of the ions ΔtrG0[Cu(1MI)n]2+ – ∆trG0(Cu2+), while the solvation contribution of the ligand is negligible.
The article presents a new method for calculating the vibrational-rotational G matrix for molecules with large-amplitude vibrations in five-membered rings. Unlike the traditional vector representation of large-amplitude vibrations for the determination of kinetic energy functions, the proposed method is based on analytical differentiation of the dependences of atomic positions on vibrational coordinates. The developed approach does not require the construction of a vector model of molecular geometry and allows taking into account changes in bond lengths during vibrations. The effectiveness of the method is demonstrated by calculating G matrices for silacyclopentane, 3-phospholene, and phthalane. Good agreement of the results with the vector approach is shown for the diagonal elements of the matrix, and specific features in the behavior of the off-diagonal elements during pseudorotational motions are revealed.
The interfacial properties of commercial lignosulfonates (LS) at the liquid-gas and liquid-solid interfaces were investigated. The effects of LS concentration (0.02–1.28 g/dm3), low-molecular-weight electrolyte additives (HNO3, H2SO4, NaCl, and Na2SO4), temperature (25–55°C), and pH (1–9) on the surface tension of LS solutions and their adsorption on the surface of a carbonaceous gold-bearing concentrate were established. The addition of electrolytes was shown to cause a further decrease in the surface tension of LS solutions. Adsorption of lignosulfonates on the concentrate is described by S-shaped (Langmuir-type) isotherms; increasing LS concentration (0.005–0.6 mol/dm3) and contact time (90–300 min) results in higher adsorption values. The maximum adsorption, Γsp = 1.8 × 10–2 g/g, is achieved at CLS ≈ 0.008 mol/ dm3 and a contact time of 5 h. Based on the temperature dependence, the adsorption activation energy was calculated as Ea = 62.2 kJ/mol, indicating a significant contribution of chemical interaction between LS and the concentrate surface. It was also shown that increasing pH from 1 to slightly acidic and neutral values enhances lignosulfonate adsorption. The results obtained demonstrate the potential of lignosulfonates as surface-active additives for improving the efficiency of hydrometallurgical processing of mineral raw materials.
The structural, electronic, optical, elastic, mechanical, and thermoelectric properties of AlN_1-xSb_x (x = 0.0, 0.25, 0.50, 0.75, and 1.0) semiconductors were systematically investigated using the full-potential linearized augmented plane-wave (FP-LAPW) method within the framework of density functional theory (DFT) as implemented in the WIEN2k software. Structural parameters, including lattice constants, bulk modulus, and transition pressures, were computed using the WC-GGA functional, showing excellent agreement with experimental and theoretical data for binary compounds, while results for ternary alloys are presented as predictive insights. Elastic constants and mechanical properties such as brittleness, ductility, hardness, and acoustic behavior were derived, confirming structural integrity and anisotropic mechanical characteristics. Electronic properties were analyzed using EV–GGA, TB–mBJ, and KTB–mBJ exchange-correlation schemes, revealing wide band gap only for AlN, with indirect gaps in binary compounds (AlN, AlSb) and direct gaps in ternary alloys (AlN0.75Sb0.25, AlN0.5Sb0.5, and AlN0.25Sb0.75), highlighting their potential for optoelectronic applications. Optical properties, including the dielectric function, refractive index, and absorption coefficient, were computed using the KTB–mBJ scheme, elucidating their strong correlation with the electronic band structure. Finally, thermoelectric performance was evaluated, demonstrating promising characteristics for energy applications, thereby offering comprehensive insights into the multifunctional potential of these semiconductors.
An original algorithm is proposed for estimating the normal boiling points of organic compounds based on the values of their gas chromatographic retention indices (RIs) on the standard nonpolar polydimethylsiloxane stationary phases. The algorithm is characterized by simplicity of calculations without encoding molecular structures and using any increments of their structural fragments. The algorithm involves the stage of comparing the experimentally measured RI values with the molecular mass I(M) and molar refraction I(MRD) indices of the compounds using several logical criteria. The main criterion is as follows: if any two RIs, I(M), and I(MRD) (or all three of them) are close to each other, the formula for evaluating the Tb based on RI is applicable; otherwise, the calculations are forbidden. Criteria for forbidding such estimations for polar and perfluorinated organic compounds are formulated.
Hydroxyapatite (HAp) is a calcium phosphate that resembles the hard tissues of humans. It is the primary component of bone and enamel and can be produced artificially using a variety of techniques. Synthetic hydroxyapatite doped with metal ions might improve its various physiochemical and biological properties. The current study is based on a facile wet chemical technique for producing Ni substituted hydroxyapatite (HAp) nanoparticles with the processing conditions such as reaction temperature of 80°C, heat treatment temperature of 450°C and PH of 11. The influence of nickel on the structural, morphological and optical properties of the prepared samples was analyzed by XRD, SEM EDX, FTIR, and UV characterization techniques. Anti-bacterial behavior of the samples was analyzed by disc diffusion method. The results revealed that the prepared Ni-HAp particles had a flake-like morphology with a size of 60 nm. The FTIR spectra exhibited the functional groups present in the samples. The UV studies showed that the Ni incorporated HAp sample had enhanced optical properties.
Copper-coated LiNi1/3Co1/3Mn1/3O2 (NCM/Cu and NCM-Cu) cathode materials were successfully synthesized via a facile chemical precipitation method coupled with organic salt decomposition. The surface morphology and elemental distribution of the samples were characterized by scanning electron microscopy. The phase composition of the two materials was further analyzed by X-ray diffraction (XRD), which confirmed that the organic salt decomposition-assisted chemical precipitation method did not destroy the original crystal structure of NCM. The copper coating improved Li+ diffusion, lowered interfacial impedance, expanded electron transport pathways, increased the material’s structural stability during charge-discharge cycling, and provided the material with outstanding rate capability and cycling stability. Specifically, after 100 cycles at 0.5C, the capacity retention rates of NCM-Cu and NCM/Cu reached 70.4 and 77.6
The effectiveness of traditional cancer chemotherapy is often limited due to poor tumor selectivity, systemic toxicity, and differences in how patients respond to drugs. Nanomedicine-based drug delivery systems offer promising ways to improve targeted delivery and controlled release of anticancer agents. However, designing these systems is complicated by the interactions between physical and chemical properties, biological factors, and the varying tumor microenvironments. In this study, we present a next-generation, AI-optimized nanomedicine framework for precision cancer therapy. This framework combines machine learning-based predictive modeling with computer-aided design of nano carriers. To estimate the adsorption capability of drugs in the nanocarrier surface, various chemistry models such as Langmuir, Freundlich, and Temkin are discussed. The integrated thermodynamic modeling and kinetic simulations, and biological response analysis in nano medicine are detailed. Advanced AI algorithms, such as supervised learning and deep neural networks, improve tumor targeting efficiency, enhance drug stability, and allow for responsive release profiles tailored to specific cancer environments. The influence of ionic strength toward electrostatic double-layer interactions according to DLVO theory has analyzed. It enables quick virtual testing of nanocarrier formulations, cutting down on trial-and-error in experiments and supporting personalized treatment design. Overall, this review article provides a strong computational model for developing AI-driven nanomedicine. It highlights the potential to improve precision oncology and speed up the clinical use of smart drug delivery systems for cancer treatment.
Using the coherent potential method, trends in the variation of the electronic spectrum and local magnetic moment on iron and manganese ions in La0.5Sr0.5Fe _1 - y MnуO _3 - z and La0.5Sr0.5Fe0.75Mn0.10Co0.15O _3 - z nonstoichiometric solid solutions with 0.1 ≤ y ≤ 0.3 and 0.05 ≤ z ≤ 0.35 were established. The concentration dependences of the electronic properties of La0.5Sr0.5Fe _1 - y MnуO _3 - z in the homogeneity region correlate well with the experimental data. It is shown that the compounds La0.5Sr0.5Fe0.7Mn0.3 O_2.65-2.95 and La0.5Sr0.5Fe0.75Mn0.10Co0.15 O_2.65-2.95 , which have metallic-type electron spectrum and redox transitions Fe4+/Fe3+, Mn4+/Mn3+, Mn3+/Mn2+, Сo4+/Co3+, and Co2+/Co+, are promising electrode materials.
The effect of anions commonly found in natural and wastewaters (Cl–, NO_3^ - , SO_4^2 - , HCO_3^ - ) on the oxidative degradation efficiency of amoxicillin and the mineralization of total organic carbon (TOC) in the UV-C/S2O _8^2 - and UV-C/S2O _8^2 - /Fe2+ systems activated by UV radiation from a KrCl* excilamp (222 nm) has been investigated. It has been established that chlorides (1–10 mM) promote the degradation and mineralization of the target compound in both systems. However, in the UV-C/S2O _8^2 - system at low chloride concentrations (1 mM), the formation and accumulation of toxic intermediates are observed. Sulfates exhibit a pronounced promoting effect. Nitrates inhibit the oxidation process in the UV/S2O _8^2 - system, whereas in the Fenton-like oxidative system UV/S2O _8^2 - /Fe2+, a promoting effect is observed at low concentrations (1 mM). Bicarbonates exhibit a significant inhibitory effect in the UV-C/S2O _8^2 - /Fe2+ system due to the deactivation of Fe2+. In a model mixture of anions and in tap water, the efficiency of the processes, especially in the UV-C/S2O _8^2 - /Fe2+ system, is substantially reduced; however, the preliminary removal of bicarbonates allows it to be restored. The results demonstrate the critical dependence of the oxidative degradation efficiency of amoxicillin on the composition of the aqueous matrix and the necessity of accounting for this factor in practical implementation.
Polypyrrole (PPy) and its nanocomposites with Fe-doped ZnO (FZ) were synthesized via an in-situ polymerization method. The prepared materials were characterized using powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), photoluminescence (PL), and UV–Vis spectroscopy. PXRD results confirm that FZ and PPy/FZ composites (5PFZ, 10PFZ, and 15PFZ) exhibit crystalline nature, whereas PPy is amorphous. The optical properties were evaluated using UV–Vis and PL analyses. The photocatalytic performance was assessed through the degradation of methylene blue (MB) under visible light irradiation by varying parameters such as catalyst dosage, dye concentration, and pH. Among all samples, 10PFZ demonstrated the highest photocatalytic efficiency, achieving 97.81 ∙ 1ptOH , ∙ 1ptO_2^ - , and electrons (e–) are the dominant reactive species responsible for degradation, and the reaction follows a pseudo-first-order kinetic model.
The discovery of digital materials is extending the traditional materials research fast in the application of mathematics, artificial intelligence (AI), and chemistry into the coherent data-driven frameworks. Mathematics provides the primary language of describing materials, modeling structure-property-process relationships and optimizing synthesis pathways. These mathematical interfaces make it easy to learn AI‑based predictions regarding the data and thus allow poor to independently experiment, reverse design and forecasting. These virtual techniques rely on physical reality, thus being chemically readable, viable and experimentally practicable. This review is a full survey of merging of mathematical models, AI algorithms and the chemistry and all combine to facilitate the discovery of materials on digital platforms. Amongst the significant topics which have been described, there are mathematical material model, optimization and inverse design, machine learning and physics-inspired model, digital twin and closed-loop synthesis platforms. The emergent uses of functional materials, nanomaterials, polymers, and sustainable materials are discussed and the existing challenges and future directions identified. The review is aimed at crossing the disciplinary boundaries and providing a coherent roadmap to the next-generation intelligent materials discovery.
This work is aimed at the preparation and investigation of the properties of thermosensitive hydrogels based on a combination of Pluronics with various architectures for the controlled delivery of leflunomide. In the course of this work, the gelation behavior of Pluronics F127, F68, and L64 was studied. It was shown that the phase transition temperature of F127 solutions increases upon the addition of F68 or L64, enabling optimization of the gelation temperature. Binary hydrogels with the same sol–gel transition temperature (32°С) but varying ratio of Pluronics were obtained. The structural and mechanical properties of the hydrogels were found to correlate with the total weight fraction of Pluronics. Investigation of intermolecular interactions showed a high affinity of leflunomide to F127 and L64 micelles within the polymer matrix of the binary hydrogels. The leflunomide release from the hydrogels was studied in phosphate buffer solution and in biorelevant medium simulating synovial joint fluid.
The fabrics used to make sportswear should be able to regulate moisture levels and maintain heat balance in order to withstand increased perspiration during physical activity. The use of green synthesized activated carbon@zinc oxide (AC@ZnO) nanoparticle-functionalized textiles has shown promise in addressing the aforementioned problem. Green synthesis is used to create ZnO nanoparticles utilizing Artemisia pallen, a plant source, and activated porous carbon from biomass waste. To verify the phase formation and structure, the synthesized nanoparticles were examined using XRD and SEM. The synthesized nanoparticles were functionalized on the fabric in various composition to study its antimicrobial and moisture management properties. From the results, it was observed that the overall moisture management capacity (OMMC) of polypropylene-bamboo fabric is higher than that of the polyester-bamboo fabric. Both polypropylene-bamboo and polyester–bamboo fabrics exhibited effectiveness against Gram‑negative bacteria, and the tensile strength of polypropylene–bamboo fabric was also found to be superior compared to the polyester-bamboo fabric. Hence, AC@ZnO Np functionalized fabrics exhibits improved adsorption capacities and OMMC which facilitates their suitability for the fabrication of sportswear items for athletes.
