Search Results (23,869)

The extracellular matrix (ECM) supports spermatogonial stem cell (SSC) function by mimicking biochemical and structural features of the native niche. However, optimal feeder systems and ECM materials remain key limitations in porcine SSC (pSSC) cultures. We developed a porcine-derived ECM (pECM) from porcine feet and evaluated its effectiveness in supporting pSSC maintenance and proliferation under feeder-dependent conditions. We examined protein molecular weight distribution and pECM extract composition. Surface characterization was performed using scanning electron microscopy and atomic force microscopy. We compared pECM with conventional coatings, including gelatin and non-coated controls, using morphological analysis, WST-1 assay, cell cycle analysis, and gene/protein expression of SSC markers. pECM promoted larger, well-defined pSSC colonies and enhanced stemness-related marker expression, including PGP9.5, Thy-1, PLZF, GFRA1, NANOG, and VASA. Additionally, pECM facilitated active pSSC proliferation while suppressing feeder overgrowth, contributing to a stable and functional co-culture environment. Conversely, gelatin supported early feeder proliferation but led to growth saturation, whereas N/C showed delayed attachment and reduced viability. These findings suggest that pECM mimics the native SSC niche and improves pSSC culture. The dual function of pECM in regulating feeder behavior and enhancing pSSC maintenance highlights its potential as a biomaterial for species lacking established feeder-free protocols. Full article

This study aimed to develop an environmentally friendly and relatively efficient method for extracting natural antioxidants from avocado by-products while investigating the antioxidant mechanisms of their core bioactive components on multiple dimensions. In vitro antioxidant assays (ABTS, FRAP, SAFR, SFR, ORAC, DPPH) demonstrated that flavonoid procyanidin was the primary antioxidant component in avocado seeds, exhibiting the strongest activity (DPPH EC₅₀ = 3.6 µg/mL). The Hill model indicated a positive synergistic effect (n = 3.1). Chemical and molecular mechanism analyses revealed that avocado seeds exert antioxidant activity predominantly through hydrogen atom transfer (HAT) and electron transfer (ET) pathways. The model predictions suggested procyanidins may stably bind to protein targets in the Keap1-Nrf2 pathway and NOX2 via hydrogen bonding, hydrophobic interactions, and π-cation interactions. Furthermore, response surface methodology (RSM) was employed to optimize the extraction process of avocado seed antioxidants in an ethanol-water system. This study underscores the considerable health benefits and antioxidant capacity of avocado by-products, supporting their promising application in functional foods formulations. Full article

We investigate the quantum dynamics of entanglement and fidelity in the hyperfine structure of hydrogen atoms under dephasing noise, modeled via the Lindblad master equation. The effective Hamiltonian captures the spin–spin interaction between the electron and proton, with dephasing incorporated through local Lindblad operators. Analytical solutions for the time-dependent density matrix are derived for various initial states, including separable, partially entangled, and maximally entangled configurations. Entanglement is quantified using the concurrence, while fidelity measures the similarity between the evolving state and the initial state. Numerical results demonstrate that entanglement exhibits oscillatory decay modulated by the dephasing rate, with anti-parallel spin states displaying greater robustness compared to parallel configurations, often leading to entanglement sudden death. Fidelity dynamics reveal similar damped oscillations, underscoring the interplay between coherent hyperfine evolution and environmental dephasing. These insights elucidate strategies for preserving quantum correlations in atomic systems, with implications for quantum information processing and metrology. Full article

Hydrogen atom transfer (HAT) is a fundamental class of radical transformations that enables the direct generation of open-shell radical intermediates from R–H bonds (R = C, N, etc.), offering unique opportunities for green and sustainable synthesis. Significant progress has been made not only in identifying diverse molecular scaffolds capable of mediating HAT but also in developing synthetic methodologies to achieve precise stereocontrol in these processes. In this context, this review highlights recent advances in the use of sugar-derived compounds, cysteine-containing peptides, and chiral/achiral thiols/thiophenols as catalysts for stereoselective HAT, emphasizing their potential to expand the synthetic utility of HAT in organic transformations. Full article

The unimolecular alkene elimination reaction class of fatty acid alkyl esters (FAAEs) is a crucial component in the low-temperature combustion mechanism for biodiesel fuels. However, thermo-kinetic parameters for this reaction class are scarce, particularly for the large-size molecules over four carbon atoms and intricate branched-chain configurations. Thermo-kinetic parameters are essential for constructing a reaction mechanism, which can be used to clarify the chemical nature of combustion for biodiesel fuels. In this paper, the B3LYP method, in conjunction with the 6-311G(d,p) basis set, is used to carry out geometry optimization of the species participating in the reactions. Frequency calculations are further executed at the same level of theory. Additionally, coupled with the 6-311G(d,p) basis set, the B3LYP method acts as the low-level ab initio approach, while the Gaussian-4 (G4) composite method serves as the high-level ab initio approach within the isodesmic reaction correction scheme. The CCSD(T) approach is employed to verify the consistency of the electronic energy ascertained through the G4 method. The isodesmic reaction method (IRM) is used to obtain the energy barriers and reaction enthalpies for unimolecular alkene elimination reaction class of FAAEs. Based on the reaction class transition state theory (RC-TST), high-pressure-limit rate coefficients were computed, with asymmetric Eckart tunneling corrections applied across 500~2000 K temperature range. Rate rules at the high-pressure-limit are obtained through the averaging of rate coefficients from a representative collection of reactions, which incorporate substituent groups and carbon chains with different sizes and lengths. Ultimately, the energy barriers, reaction enthalpies, and rate rules at the high-pressure-limit and kinetic parameters expressed as (A, n, E) are supplied for developing the low-temperature combustion mechanism of biodiesel fuels. Full article

Zirconium (Zr) thin films were deposited on silicon (Si) substrates via pulsed laser deposition (PLD) using a 248 nm excimer laser. The effects of substrate temperature on film morphology and crystallinity were systematically investigated. X-ray diffraction (XRD) revealed that the Zr(100) plane exhibited the strongest orientation at 400 °C while Zr (002) was maximum at 500 °C. Scanning electron microscopy (SEM) and atomic force microscopy (AFM) analyses demonstrated an increase in surface roughness with temperature, with the smoothest surface observed at lower temperatures and significant island formation at 500 °C due to the transition to 3D growth. At 500 °C, interdiffusion effects led to the formation of zirconium silicide at the Zr/Si interface. To further interpret the experimental findings, computational modeling was employed to analyze the transition from 2D layer-by-layer growth to 3D island formation at elevated temperatures. Using a multi-parameter kinetics-free model based on free energy minimization, the critical film thickness for this transition was determined to be ~1–2 nm, aligning well with experimental observations. A separate kinetic model of island nucleation and growth predicts that this shift is driven by the kinetics of adatom surface diffusion. Additionally, the kinetic simulations revealed that, at 400 °C, adatom diffusivity optimally balances crystallization and surface energy minimization, yielding the highest film quality. At 500 °C, the rapid increase in diffusivity leads to the proliferation of 3D islands, consistent with the roughness trends observed in SEM and AFM data. These findings underscore the critical role of deposition parameters in tailoring Zr thin films for applications in advanced coatings and electronic devices. Full article

The inactivation of thrombin by antithrombin is highly enhanced by the presence of heparin chains forming “bridges” between the two proteins. X-ray structures for such ternary complexes have been published, but the molecular background of the lower efficiency of smaller heparinoids on thrombin inhibition remains poorly understood. Antithrombin-resistant prothrombin mutants (mutations affecting Arg596 in prothrombin) have been reported that cause severe thrombophilia. Our aim was to study the interactions in the antithrombin–thrombin Michaelis complex both in the presence and the absence of a heparinoid chain and in the presence of pentasaccharide by using molecular dynamics. We also intended to study the complexes of thrombin mutants as well as a known alternative antithrombin conformation at the “hinge” region built using docking. The binding between the proteins was investigated by Gaussian Accelerated Molecular Dynamics (GaMD). We compared the contribution of several amino acids at the binding “exosites” between AT and the wild type and mutant thrombins and between systems containing or not containing a heparinoid. In the docking-based simulations, several of the analyzed amino acid pairs no longer contributed to the interaction, suggesting that the open “hinge” conformation has limited biological relevance. We could identify multiple conformational types using clustering, revealing high flexibility in mutants and systems without heparinoid, probably indicating lower stability. We were also able to detect the allosteric effects of the ligands on the bound thrombin. In summary, we were able to obtain conformations using GaMD that can explain the better protein–protein interactions in the ternary complexes and the impaired AT binding of the thrombin Arg596 mutants at an atomic level. Full article

White mud is a promising desulfurizing agent, but the risk of fine particulate emissions exists during its application. This study investigated the fine particulate emissions in the white mud desulfurization process and analyzed the effects of process parameters, including gas-to-liquid ratio, empty tower gas velocity, and slurry concentration, on particulate emissions. The results showed that white mud desulfurization achieved effective SO₂ removal, with a removal efficiency ranging from 93.5% to 95.8%. However, the emission of fine particulates was found to be a significant environmental concern. At a slurry concentration of 15%, the fine particulate number concentration was found to be 5.9 × 10⁶ particles/cm³, with a mass concentration of approximately 43.2 mg/m³. The study further revealed that increasing the empty tower gas velocity from 2.5 m/s to 4.5 m/s also significantly increased particulate emissions. Similarly, increasing the gas-to-liquid ratio from 10 L/m³ to 15 L/m³ led to a 25.5% increase in the fine particulate number concentration. These changes were attributed to the increased atomization of fine droplets and the enhanced gas–liquid relative movement, which facilitated the entrainment of more fine particulates into the flue gas. While improving the slurry concentration led to better desulfurization efficiency, these adjustments also resulted in higher fine particulate emissions. Therefore, optimizing process parameters to balance desulfurization efficiency and fine particulate emission control was crucial for practical applications. Full article

High-pressure hydrogen compatibility evaluations of alloys using hollow specimens were performed in accordance with ISO 7039. Hollow tensile specimens containing high-pressure hydrogen gas in a small-diameter hole along the axis can also be used to evaluate the influence of hydrogen gas without using high-pressure vessels. This method is not only simpler and less costly than the conventional approach, but it can also evaluate the instantaneous change in the environmental gas at specimen break. The following findings were obtained from slow-strain-rate tensile (SSRT) tests in a high-pressure hydrogen gas environment using hollow specimens of austenitic stainless steels: (1) the work hardening of the specimen in the SSRT tests stopped several minutes before the crack reached the outer surface owing to the influence of hydrogen; (2) the work hardening of the specimen resumed immediately after the hydrogen gas was released; (3) the crack growth took several minutes to reach the specimen’s surface; and (4) the fracture surface was not a cleavage fracture. These results indicate that materials are still ductile after exposure to the high-pressure hydrogen environment. This can be explained by the fact that hydrogen does not embrittle the material itself but inhibits the work hardening of the material. This phenomenon can be explained by the behavior of chemical bonds among atoms, and more discussion on strength from the perspective of chemical bonds is expected. Full article

The growing demand for sustainable and efficient synthetic methodologies has brought nanocatalysis to the forefront of modern organic chemistry, particularly in the construction of heterocyclic compounds through multicomponent reactions (MCRs). Among various nanocatalysts, calcium oxide nanoparticles (CaO NPs) have gained significant attention because of their strong basicity, thermal stability, low toxicity, and cost-effectiveness. This review provides a comprehensive account of the recent strategies using CaO NPs as heterogeneous catalysts for the green synthesis of nitrogen- and oxygen-containing heterocycles through MCRs. Key reactions such as Biginelli, Hantzsch, and pyran annulations are discussed in detail, with emphasis on atom economy, reaction conditions, product yields, and catalyst reusability. In many instances, CaO NPs have enabled solvent-free or aqueous protocols with high efficiency and reduced reaction times, often under mild conditions. Mechanistic aspects are analyzed to highlight the catalytic role of surface basic sites in facilitating condensation and cyclization steps. The performance of CaO NPs is also compared with other oxide nanocatalysts, showcasing their benefits from green metrics evaluation like E-factor and turnover frequency. Despite significant progress, challenges remain in areas such as asymmetric catalysis, industrial scalability, and catalytic stability under continuous use. To address these gaps, future directions involving doped CaO nanomaterials, hybrid composites, and mechanochemical approaches are proposed. This review aims to provide a focused and critical perspective on CaO NP-catalyzed MCRs, offering insights that may guide further innovations in sustainable heterocyclic synthesis. Full article

Here, the effects of Fe vacancy defects on the bonding properties of γ-Fe (111)/α-Al₂O₃ (0001) interfaces are studied in depth at the atomic and electronic levels using first-principles calculations. The first (V₁), second (V₂), third (V₃), and fourth (V₄) layers of vacancy structures within the Fe substrate, as well as the ideal Fe/Al₂O₃ interface structure, are proposed and contrasted, including their thermodynamic parameters and atomic/electronic properties. The results demonstrate that the presence of vacancies in the first atomic layer of Fe deteriorates the interfacial bonding strength, whereas vacancies situated in the third layer enhance the interfacial bonding strength. The effect of vacancy beyond the third layer becomes negligible. This occurs mainly because vacancy defects at different positions induce the relaxation behavior of atoms, resulting in bond-breaking and bond-forming reactions at the interface. Following that, the formation process of vacancies can cause the transfer and rearrangement of the electrons at the interface. This process leads to significant changes in the charge concentration of the interfaces, where V₃ is the largest and V₁ is the smallest, indicating that the greater the charge concentration, the stronger the bonding strength of the interface. Furthermore, it is discovered that vacancy defects can induce new electronic orbital hybridization between Fe and O at the interface, which is the fundamental reason for changes in the properties of the interface. Interestingly, it is also found that more electronic orbital hybridization will strengthen the bonding performance of the interface. It seems, then, that the existence of vacancy defects not only changes the electronic environment of the Fe/Al₂O₃ interface but also directly affects the bonding properties of the interface. Full article

The fluorescence of aqueous solutions of the aromatic amino acids tryptophan, tyrosine, and phenylalanine, an albumin solution, and a mixture of water-soluble animal and plant proteins is investigated after treatment with hydroxyl and hydroperoxyl radicals and continuous UV-C radiation at λ = 253.7 nm. The use of independent sources of active species allows for the study of activation and the development of free radical processes in model objects. The analysis is based on Stern–Volmer coefficients for the quenching of the fluorescence of the initial substrates and the ignition of the fluorescence of newly formed products. In the reaction with hydroxyl radicals, the hydrogen atom could be abstracted from any position in the target molecule. Under continuous UV-C radiation, the protein molecule as a whole was excited. Full article

The crystal structure of kuliokite-(Y), Y₄Al(SiO₄)₂(OH)₂F₅, has been re-investigated using the material from the type locality the Ploskaya Mt, Kola peninsula, Russian Arctic. It has been shown that in contrast to previous studies, the mineral is monoclinic, Im, with a = 4.3213(1), b = 14.8123(6), c = 8.6857(3) Å, β = 102.872(4)°, and V = 541.99(3) ų. The crystal structure was solved and refined to R₁ = 0.030 on the basis of 3202 unique observed reflections. The average chemical composition determined by electron microprobe analysis is (Y_2.96Yb_0.49Er_0.27Dy_0.13Tm_0.07Lu_0.05Ho_0.05Gd_0.01Ca_0.01)_Σ4.04Al_0.92Si_2.04O₈-[(OH)_2.61F_4.42]_Σ7.03; the idealized formula is (Y,Yb,Er)₄Al[SiO₄]₂(OH)_2.5F_4.5. The crystal structure of kuliokite-(Y) contains two symmetrically independent Y sites, Y1 and Y2, coordinated by eight and seven X anions, respectively (X = O, F). The coordination polyhedra can be described as a distorted square antiprism and a distorted pentagonal bipyramid, respectively. The refinement of site occupancies indicated that the mineral represents a rare case of HREE fractionation among two cation sites driven by their coordination numbers and geometry. In agreement with the lanthanide contraction, HREEs are selectively incorporated into the Y2 site with a smaller coordination number and tighter coordination environment. The strongest building unit of the structure is the [AlX₂(SiO₄)₂] chain of corner-sharing AlX₆ octahedra and SiO₄ tetrahedra running along the a axis. The chains have their planes oriented parallel to (001). The Y atoms are located in between the chains, along with the F⁻ and (OH)⁻ anions, providing the three-dimensional integrity of the crystal structure. Each F⁻ anion is coordinated by three Y³⁺ cations to form planar (FY₃)⁸⁺ triangles parallel to the (010) plane. The triangles share common edges to form [F₂Y₂]⁴⁺ chains parallel to the a axis. The analysis of second-neighbor coordination of Y sites allowed us to identify the structural topology of kuliokite-(Y) as the only case of the skd network in inorganic compounds, previously known in molecular structures only. The variety of anionic content in the mineral allows us to identify the potential existence of two other mineral species that can tentatively be named ‘fluorokuliokite-(Y)’ and ‘hydroxykuliokite-(Y)’. Full article

Density functional theory (DFT) calculations were employed to examine how carbon defects, symbiosis, and sulfur influence the wettability of coal pyrite by analyzing H₂O adsorption on distinct surface configurations. The comparison results of adsorption energy, Mulliken population, charge density, and electronic state density of water molecules on the surface of pyrite doped with carbon atoms show that the presence of carbon doping reduces the negative value of the adsorption energy of water molecules on the pyrite surface, the C atoms on the pyrite surface form weaker C-H bonds with the H atoms in the water molecules, the Fe-O bond strength weakens, and the thermodynamic trend weakens. And the bond of the pyrite surface with adsorbed carbon changes from an Fe-O bond to an Fe-C-O bond. The adsorption of water molecules on the pyrite surface is weakened, and there is a weaker thermodynamic trend. This is because the adsorption of carbon atoms changes from hydrophilic to nearly hydrophobic. The physical adsorption of sulfur atoms changes the adsorption energy of water molecules on the pyrite surface from negative to positive, and the bond changes from an Fe-O bond to an Fe-S-O bond, indicating that the adsorption intensity of water molecules on the pyrite surface with adsorbed sulfur is weakened, and there is no thermodynamic trend. The pyrite surface with adsorbed sulfur changes from hydrophilic to hydrophobic. Under the same impurity atom doping or adsorption concentration, the influence of sulfur on the adsorption of water molecules on the surface of pyrite is the greatest, followed by the adsorbed carbon, and the weakest is the carbon atom doping. Macroscopically, the overall hydrophobicity of the surface of coal-bearing pyrite covered with sulfur is greater than that of pyrite containing adsorbed carbon and even greater than that of coal-bearing pyrite doped with carbon atoms. Full article

We study the quantum dynamics of cold atoms initially confined in a helical optical tube (HOT) and subsequently released into free space. This helicoidal potential, engineered via structured light fields with orbital angular momentum, imposes a twisted geometry on the atomic ensemble during confinement. We examine how this geometry shapes the initial quantum state—particularly its spatial localization and phase structure—and how these features influence the subsequent free evolution. Our analysis reveals that the overall confinement geometry supports the formation of spatially coherent, structured wavepackets, paving the way for the realization of twisted Bose–Einstein condensates and directed atom lasers. The results are of particular interest for applications in quantum technologies, such as coherent atom beam shaping, matter-wave interferometry, and guided transport of quantum matter. Full article