Russian Journal of Physical Chemistry B最新文献

This study introduces physicochemical analyses of Melaleuca leucadendra leaf essential oil (MLEO), followed by a study of its application to prepare novel hydrophobic and antibacterial textiles. This chemical strategy is based on incorporating Melaleuca leucadendra leaf essential oil (MLEO) into cotton fabrics using microencapsulation techniques. The utilized MLEO was investigated via Gas Chromatography-Mass Spectrometry (GC-MS) analysis and identified 37 bioactive compounds in MLEO and carene was found as the predominant antimicrobial agent. The successful microencapsulation of MLEO was indicated via Differential Scanning Calorimetry (DSC). Surface characterization using Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray Spectroscopy (EDS) revealed a uniform microcapsule distribution and the existence of function groups of MLEO with the fabric matrix was indicated via Fourier Transform Infrared Spectroscopy (FT-IR). The contact angle of the modified cotton fabrics was checked and indicated the hydrophobic characteristics. Additionally, antibacterial activity was investigated against Staphylococcus aureus, and promising antibacterial properties were obtained. Therefore, microencapsulation could be used to prepare novel antibacterial and hydrophobic cotton fabrics after modification by essential oil.

The synthesis of novel nanostructures of a Cu(II) metal-organic coordination complex (MOC), referred to as [Cu₂(ox)(phen)₂(H₂O)₂](NO₃)₂{1}, where ({{{text{C}}}_{{text{2}}}}{text{O}}_{4}^{{2 - }}) = ox (oxalate) and phen = C₁₂H₈N₂ (1,10‑Phenanthroline), was accomplished using two distinct experimental approaches: solvothermal as well as sonochemical techniques. Notably, both methods resulted in the formation of an identical crystalline structure. A range of characterization techniques, including Powder X-ray diffraction, Scanning Electron Microscopy, and Fourier Transform Infrared Spectroscopy, were utilized to analyze the compounds. The complex is characterized by single-crystal X-ray diffraction, which shows Cu atoms (Cu²⁺) that are 5-coordinated. The effects of various parameters, including sonication time and temperature, were examined for the final morphology of the compounds produced by the sonochemical method. Ultimately, a Hirshfeld Surface Analysis was conducted on the 1. Density functional theory (DFT) calculations at the PBE/6-311++G*/LANL2DZ level (where Perdew–Burke–Ernzerhof (PBE) functional; 6-311++G* = all electron basis set for light atoms; LANL2DZ = effective core potential basis set for Cu) reveal that the Cu(II) complex exhibits high chemical softness (σ = 2.03 eV, inversely related to hardness η), correlating with its strong interaction with prostate cancer protein (E_ad = −16.7 kJ mol^–1). This thermodynamically favorable binding (negative E_ad) involves electrostatic forces, hydrogen bonding, and steric complementarity, suggesting therapeutic potential.

This research explores the interactions between silver nanoparticles and DNA nucleobase monomers by means of Density Functional Theory (DFT) analysis for future applications in drug delivery. Molecular structures of nucleobases were optimized at B3LYP/6-311G level, whereas silver nanoclusters were optimized by applying the B3LYP/LANL2DZ basis set in keeping planar conformations. Binding and interaction energies were evaluated under normal conditions in both polar (chloroform, water) and nonpolar (cyclohexane) solvent conditions. Results indicate that silver cluster size enlargement improves nucleobase binding via hydrogen bonding and polarization interactions. Of the configurations investigated, the six-atom silver nanocluster was found to be most stable and had the lowest bandgap, thus being a viable candidate for bio-nanoconjugates. Water was discovered to be the best medium for solubility, further attesting to its applicability in biological compatibility. These results give computational evidence for the structural and electronic properties of DNA–AgNP systems, providing a foundational platform for future nanocarrier designs in gene sequencing, biosensing, and targeted drug delivery platforms.

Palladium nanoparticles were synthesized on the surface of highly oriented pyrolytic graphite by the impregnation method. Scanning tunneling microscopy and spectroscopy were used to determine the morphology of the formed individual nanoparticles and to reveal the features of their interaction with molecular oxygen and hydrogen. It was found that palladium nanoparticles, which are inert to oxygen at room temperature, begin to interact with O₂ and form a surface oxide layer as the temperature increases to 500 K. At low oxygen exposures, the formation of an oxide layer is observed on the surface area farthest from the top of the nanoparticles, while the top remains oxide-free. It was demonstrated that the process of surface reduction of oxidized palladium nanoparticles during interaction with hydrogen occurs at room temperature uniformly over the entire surface of the nanoparticles.

The behavior of trapping of main group cations of Na⁺, K⁺, Sn²⁺, Pb²⁺, Al³⁺, As³⁺ by gallium nitride (GaN) for sensing the water metal cations was studied. The electromagnetic and thermodynamic attributes of metal/loid cations trapped GaN were depicted by materials modeling. The GaN was modeled in the presence of metal/loid cations (Na⁺, K⁺, Sn²⁺, Pb²⁺, Al³⁺, As³⁺). Sample characterization was performed by Coulomb-Attenuating Method–Becke, 3-parameter, Lee–Yang–Parr/Electron Paramagnetic Resonance (CAM–B3LYP/EPR–3), Los Alamos National Laboratory (LANL2DZ) level of theory. The electric potential parameters extracted from nuclear quadrupole resonance (NQR) analysis have illustrated that the uptake of free potassium and sodium ions has been known to be associated with GaN, indicating that the K⁺ and Na⁺ ions encapsulated in this kind of nanocage can be internalized through a different pathway from other metal cations. Furthermore, the nuclear magnetic resonance (NMR) analysis indicated the notable peaks surrounding metal elements of Na⁺, K⁺, Sn²⁺, Pb²⁺, Al³⁺, As³⁺ through the trapping in the GaN during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by GaN (ion sensor) has been approved as: K⁺ > Na⁺ ( gg )> As³⁺ > Sn²⁺ ≈ Pb²⁺ > Al³⁺. Finaly, it has been shown that for a given number of nitrogen donor sites in GaN, the stabilities of monovalent (M⁺), divalent (M²⁺) and trivalent (M³⁺) cation complexes are GaN(K⁺) > GaN(Na⁺) ( gg )> GaN(As³⁺) > GaN(Sn²⁺) ≈ GaN(Pb²⁺) > GaN (Al³⁺). In this article, it is proposed that metal/loid cations–adsorbed can be used to decorate and enlarge the optoelectronic properties of GaN, which can be used to produce photoelectric devices towards water treatment. The target of this research is removing metal/loid ions of Na⁺, K⁺, Sn²⁺, Pb²⁺, Al³⁺, As³⁺ from water due to nanomaterial-based gallium nitride nanocage (GaN).

This study investigated the effectiveness of pristine and Al-doped boron nitride nanoclusters as adsorbents and sensors for removing and detecting chloramphenicol using density functional theory (DFT) methods. The results indicated that while chloramphenicol interaction with B₁₂N₁₂ nanocages is experimentally feasible, the interactions have a strong, irreversible chemisorption nature. In the case of AlB₁₁N₁₂, the interactions have a reversible and physisorption nature. The thermodynamic analysis revealed that adsorption on both nanoclusters is exothermic and spontaneous, as evidenced by the negative values of ∆H_ad and ∆G_ad. Temperature and solvent effects were also assessed, showing that adsorption is more effective at lower temperatures and in the absence of water, i.e., in the gas phase. Regarding electronic properties, the pristine B₁₂N₁₂ nanocage exhibited a 73% reduction in its bandgap, decreasing from 6.664 to 1.785 eV upon interaction with chloramphenicol. Conversely, the AlB₁₁N₁₂ nanocage experienced a substantial 75% bandgap variation, declining from 4.222 to 1.020 eV. These findings suggest that Al-doped nanoclusters not only exhibit superior adsorption efficiency for chloramphenicol removal but also demonstrate enhanced suitability as sensing materials for electrochemical detection of chloramphenicol.

This study explores the Magnetic, Optical and thermoelectric properties of europium-doped Gallium Nitride (Eu:GaN) using the Full-Potential Linearized Augmented Plane Wave method within Density Functional Theory framework, employing the Modified Becke–Johnson method. By substituting a Gallium atom with a Europium atom in the hexagonal crystal structure of GaN with a nominal doping rate of 6%, characteristic electronic transitions and localized magnetic moments associated with Eu³⁺ ions were revealed through our calculations. Additionally, optical analysis revealed enhanced Absorption, particularly in the Ultraviolet region, while thermoelectric properties, calculated using the Boltz-TraP program, demonstrated significant enhancements in electrical conductivity and Power Factor up to 800 K. The figure of Merit reached 0.955 at room temperature. These findings highlight the potential of EuGaN for a range of applications, including use in optoelectronics such as ultraviolet detectors, LEDs and ultraviolet photovoltaics, as well as in thermoelectric devices such as waste heat recovery and thermoelectric generators. This paves the way for future research on rare earth-doped materials.

With the development of microelectronics products with high density and high power, it is urgent to improve the electrical and thermal conductivity of electronic paste to achieve the new requirements of packaging materials. In this days Lithium ion batteries amazingly applied in various aspects of our life. With the wide application of lithium ion battery, the lithium ion battery efficiency requires higher technology in view point of cathodic, anodic, and electrolytes materials. In this work, a new synthesis method of Ag-MWCNTs was designed, as well as a composite of Ag nanowires combination with Multi wall carbon Nano tubes (MWCNTs) were fabricated. The MWCNTs/Sn and Ag-NWs core-shell presents remarkable structural features with enhanced conductivity, shortened the Li-ions diffusion distance, and more active area for electrochemical reactions. As a consequence, MWCNTs/Ag-NWs/Sn composite electrode exhibits improved lithium storage properties in terms of high capacity, long cycle life, and excellent rate performance. The objective of this work is based on necessity of future nano technology for lithium ion batteries; therefore, the addition of Ag-MWCNTs effectively improves the electrical, thermal, and mechanical properties of the paste, making it a promising and competitive choice for new packaging materials in the future.

The computational fluid dynamics enables to predict steady-state mass transfer in a polymeric membrane. The efficiency, robustness, and reliability of recent numerical methods for finding solutions to flow problems have given rise to the implementation of CFD as a broadly used analysis method for engineering problems like membrane separation system. This approach is divided into three methods, including finite difference, finite volume, and finite element, which all of these methods can be applied in industry. The flow of fluids is a basic operation in industry as the transformation of mass requires the flow of raw materials. This transformation may occur through a change in chemical composition or the elimination of compounds for environmental reasons. Gas-liquid phases can be modeled by the Eulerian approach assuming that the two phases flow as non-interpenetrating or interpenetrating continua. The Eulerian model assuming non-interpenetrating continua is often called the volume of fluid (VOF) method, which is a surface-tracking technique for immiscible fluids (hereafter VOF-CFD). In this study we discussed about a setup system for osmotic membrane distillation; (b) hollow fiber flow-cell (c) Concentration profile across an FO membrane in different types of polarization. In addition Nano-filtration membrane (NF) of proton exchange membrane for Fuel Cells has been simulated and multiphase CFD model of PEM fuel cell were discussed for thermal management in electrochemical phenomenon of voltages and amperage versus membrane thickness. Finally, the combination of a population balance model with Eulerian multiphase framework as effective way for predicting number densities and particle size distribution for polymers and macromolecules have been investigated.

In this work we consider inelastic electron tunneling transition through the molecule in the vacuum gap in experiments with scanning tunneling microscope (STM). It was demonstrated that the enhanced density of electronic surface states (DOS) of the STM tip can lead to peak formation in the STM tunneling current spectra. A method was proposed to simulate the surface DOS of the STM tip. Based on the STM-obtained spectra of electron-vibrational excitations of the H₂O molecule, the parameters of surface DOS peak for tungsten tip were calculated. It was demonstrated that surface states and surface resonances with the symmetry (d_{z}^{2}) of the W(100) surface provides the formation of tunneling current peak in STM experiments.