Search Results (34)

This paper develops mathematical apparatus for the modeling of the electronic structure of semiconductor nanoparticles and the description of sensor response of the layers constructed on their base. The developed technique involves solutions of both the direct and inverse problems. The direct problem involves of the two coupled sets of differential equations, at fixed values of physical parameters. The first of them is the set of equations of chemical kinetics which describes processes occurring at the surface of a nanoparticle. The second involves an equation describing electron concentration distribution inside a nanoparticle. The inverse problem consists of the determination of physical parameters (essentially, reactions rate constants) which provide a good approximation of experimental data when using them to find the solution of the direct problem. The mathematical novelty of this paper is the application of—for the first time, to find the solution of the inverse problem—the new gradient-free optimization methods based on low-rank tensor train decomposition and modern machine learning paradigm. Sensor effect was measured in a dedicated set of experiments. Comparisons of computed and experimental data on sensor effect were carried out and demonstrated sufficiently good agreement. Full article

Wellbore stability is a crucial factor affecting the safe exploitation of offshore natural gas hydrates. As a sustainable energy source, natural gas hydrate has significant reserves, high energy density, and low environmental impact, making it an important candidate for alternative energy. Although research on the stability of screen pipes during horizontal-well hydrate production is currently limited, its importance in sustainable energy extraction is growing. This study therefore considers the effects of hydrate phase change, gas–water seepage, energy and mass exchange, reservoir deformation, and screen pipe influence and develops a coupled thermal–fluid–solid–chemical field model for horizontal-well natural gas hydrate production. The model results were validated using experimental data and standard test cases from the literature. The results obtained by applying this model in COMSOL Multiphysics 6.1 showed that the errors in all simulations were less than 2%, with errors of 12% and 6% observed at effective stresses of 0.5 MPa and 3 MPa, respectively. The simulation results indicate that the presence of the screen pipe in the hydrate reservoir exerts little effect on the decomposition of gas hydrates, but it effectively mitigates stress concentration in the near-wellbore region, redistributing the effective stress and significantly reducing the instability risk of the hydrate reservoir. Furthermore, the distribution of mechanical parameters around the screen pipe is uneven, with maximum values of equivalent Mises stress, volumetric strain, and displacement generally occurring on the inner side of the screen pipe in the horizontal crustal stress direction, making plastic instability most likely to occur in this area. With other basic parameters held constant, the maximum equivalent Mises stress and the instability area within the screen increase with the rise in the production pressure drop and wellbore size, and the decrease in screen pipe thickness. The results of this study lay the foundation for wellbore instability control in the production of offshore natural gas hydrates via depressurization. The study provides new insights into sustainable energy extraction, as improving wellbore stability during the extraction process can enhance resource utilization, reduce environmental impact, and promote sustainable development in energy exploitation. Full article

To enhance the spectral efficiency of hybrid beamforming in millimeter-wave massive MIMO systems, the problem is formulated as a high-dimensional non-convex optimization under constant modulus constraints. A novel algorithm based on fourth-order tensor Tucker decomposition is proposed. Specifically, the frequency-domain channel matrices are structured into a fourth-order tensor to explicitly capture the couplings across the spatial, frequency, and user domains. To tackle the non-convexity induced by constant modulus constraints, the analog precoder and combiner are derived by solving a truncated-rank Tucker decomposition problem through the Alternating Direction Method of Multipliers and Alternating Least Squares schemes. Subsequently, in the digital domain, the Regularized Block Diagonalization algorithm is integrated with the subcarrier and user factor matrices—obtained from the tensor decomposition—along with the water-filling strategy to design the digital precoder and combiner, thereby achieving a balance between multi-user interference suppression and noise enhancement. The proposed tensor-based algorithm is demonstrated through simulations to outperform existing state-of-the-art schemes. This work provides an efficient and mathematically sound solution for hybrid beamforming in dense multi-user scenarios envisioned for sixth-generation mobile communications. Full article

A hybrid material composed of IRMOF-3 and ZnO (IRMOF-3/ZnO) was synthesized to enhance photocatalytic methylene blue (MB) degradation under visible-light irradiation. Scanning electron microscopy, Fourier-transform infrared spectroscopy, X-ray diffraction, and diffuse-reflectance UV-Vis analyses confirmed the successful integration of ZnO into the IRMOF-3 framework. Compared with unmodified IRMOF-3, the hybrid demonstrated superior MB decomposition, as evidenced by faster reaction rate constants and shorter half-lives. Monitoring the MB absorbance at 670 nm (λ_max) revealed more pronounced colorant removal when IRMOF-3/ZnO was exposed to a visible-light source. Diffuse-reflectance UV-Vis spectroscopy showed that IRMOF-3 has a band gap of 2.7 eV, whereas IRMOF-3/ZnO exhibits a slightly higher band gap of 2.8 eV. This modest shift, coupled with the strong interaction between the ZnO semiconductor and the MOF’s amine functionalities, enabled two distinct energy-transfer pathways: intermolecular transfer from IRMOF-3 linkers (acting as visible-light antennas) to ZnO, and intramolecular transfer from Zn to IRMOF-3. Together, these pathways generated abundant free radicals for efficient dye degradation. Despite the necessity for careful synthesis protocols and control of operating conditions to preserve the MOF structure and optimize ZnO loading, the IRMOF-3/ZnO hybrid shows promise as a robust, cost-effective photocatalyst for water-pollutant remediation, taking advantage of the more abundant visible region of solar light. Full article

Terrestrial Storage of Biomass (TSB) is a Negative Emission Technology for removing CO₂ already in the atmosphere. TSB is compared to other NETs and is shown to be a natural, carbon-efficient, and low-cost option. Nature performs the work of removal by growing biomass via photosynthesis. The key to permanent sequestration is to bury the biomass in pits designed to minimize the decomposition. The chemistry of biomass formation and decomposition is reviewed to provide best practices for the TSB burial pit design. Methane formation from even a small amount of decomposition has been raised as a concern. This concern is shown to be unfounded due to a great difference in time constants for methane formation and its removal from the air by ozone oxidation. Methane has a short lifetime in air of only about 12 years. Woody biomass decomposition undergoes exponential decay spread over hundreds to thousands of years. It is inherently slow due to the cross-linking and dense packing of cellulose, which means that the attack can only occur at the surface. A model that couples the slow and exponential decay of the rate of methane formation with the fast removal by oxidation shows that methane will peak at a very small fraction of the buried biomass carbon within about 10 years and then rapidly decline towards zero. The implication is that no additional equipment needs to be added to TSB to collect and burn the methane. Certified carbon credits are listed on various exchanges. The US DOE has recently issued grants for TSB development. Full article

A series of M(x)CoCeMgAlO mixed oxides with different transition metals (M = Cu, Fe, Mn, and Ni) with an M content x = 3 at. %, and another series of Fe(x)CoCeMgAlO mixed oxides with Fe contents x ranging from 1 to 9 at. % with respect to cations, while keeping constant in both cases 40 at. % Co, 10 at. % Ce and Mg/Al atomic ratio of 3 were prepared via thermal decomposition at 750 °C in air of their corresponding layered double hydroxide (LDH) precursors obtained by coprecipitation. They were tested in a fixed bed reactor for complete methane oxidation with a gas feed of 1 vol.% methane in air to evaluate their catalytic performance. The physico-structural properties of the mixed oxide samples were investigated with several techniques, such as powder X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive X-ray spectroscopy (EDX), elemental mappings, inductively coupled plasma optical emission spectroscopy (ICP-OES), X-ray photoelectron spectroscopy (XPS), temperature-programmed reduction under hydrogen (H₂-TPR) and nitrogen adsorption–desorption at −196 °C. XRD analysis revealed in all the samples the presence of Co₃O₄ crystallites together with periclase-like and CeO₂ phases, with no separate M-based oxide phase. All the cations were distributed homogeneously, as suggested by EDX measurements and elemental mappings of the samples. The metal contents, determined by EDX and ICP-OES, were in accordance with the theoretical values set for the catalysts’ preparation. The redox properties studied by H₂-TPR, along with the surface composition determined by XPS, provided information to elucidate the catalytic combustion properties of the studied mixed oxide materials. The methane combustion tests showed that all the M-promoted CoCeMgAlO mixed oxides were more active than the M-free counterpart, the highest promoting effect being observed for Fe as the doping transition metal. The Fe(x)CoCeMgAlO mixed oxide sample, with x = 3 at. % Fe displayed the highest catalytic activity for methane combustion with a temperature corresponding to 50% methane conversion, T₅₀, of 489 °C, which is ca. 40 °C lower than that of the unpromoted catalyst. This was attributed to its superior redox properties and lowest activation energy among the studied catalysts, likely due to a Fe–Co–Ce synergistic interaction. In addition, long-term tests of Fe(3)CoCeMgAlO mixed oxide were performed, showing good stability over 60 h on-stream. On the other hand, the addition of water vapors in the feed led to textural and structural changes in the Fe(3)CoCeMgAlO system, affecting its catalytic performance in methane complete oxidation. At the same time, the catalyst showed relatively good recovery of its catalytic activity as soon as the water vapors were removed from the feed. Full article

The recycling of waste materials is a way of limiting over-consumption and optimizing the value of resources. Within the framework of a circular economy, this can be applied to post-consumer plastic wastes, but also to biobased by-products. Hence, this work deals with the design of composite materials by combining recycled high-density polyethylene (HDPE) and polypropylene (PP) coming from bottle caps and virgin cork of insufficient quality for cork stoppers. Different fractions (0, 5, 10, 15, and 20 wt%) of virgin cork were incorporated into recycled polymers (HDPE_r and PP_r). These composites were prepared without a coupling agent or fire retardant. The morphology and mechanical properties of the different conditionings were studied and compared. The thermal decomposition and the fire behavior of the composites were also investigated. Microscopy revealed the poor adhesion between the cork particles and polymer matrices. However, this limited interaction affected only the tensile strength of the PP_r composites, while that of the HDPE_r composites remained almost constant. The addition of cork was shown to reduce the time to ignition, but also to promote charring and reduce the heat released during the composite’s combustion. The feasibility of composites based on cork and HDPE_r/PP_r waste opens the way for their reuse. Full article

The thermal decomposition of an ammonium dinitramide-based energetic compound was conducted for the first time using a dispersive inductively coupled plasma mass spectrometer, DTA-TG analysis, and pyrolysis at a constant temperature. A liquid droplet was injected over synthesized CuO catalytic particles deposited on lanthanum oxide-doped alumina. The thermal behavior of the ADN liquid monopropellant revealed that decomposition in the presence of catalytic particles occurs in two distinct steps, with the majority of ejected gases being detected in real-time analysis using the DIP-MS technique. At a temperature of 280 °C, pyrolysis confirmed the catalytic decomposition behavior of ADN, which occurred in two distinct steps. Full article

The outbreak of coronavirus disease 2019 (COVID-19) has sparked an urgent demand for advanced diagnosis and vaccination worldwide. The discovery of high-affinity ligands is of great significance for vaccine and diagnostic reagent manufacturing. Targeting the receptor binding domain (RBD) from the spike protein of severe acute respiratory syndrome-coronavirus 2, an interface at the outer surface of helices on the Z domain from protein A was introduced to construct a virtual library for the screening of Z_RBD affibody ligands. Molecular docking was performed using HADDOCK software, and three potential Z_RBD affibodies, Z_RBD-02, Z_RBD-04, and Z_RBD-07, were obtained. Molecular dynamics (MD) simulation verified that the binding of Z_RBD affibodies to RBD was driven by electrostatic interactions. Per-residue free energy decomposition analysis further substantiated that four residues with negative-charge characteristics on helix α1 of the Z domain participated in this process. Binding affinity analysis by microscale thermophoresis showed that Z_RBD affibodies had high affinity for RBD binding, and the lowest dissociation constant was 36.3 nmol/L for Z_RBD-07 among the three potential Z_RBD affibodies. Herein, Z_RBD-02 and Z_RBD-07 affibodies were selected for chromatographic verifications after being coupled to thiol-activated Sepharose 6 Fast Flow (SepFF) gel. Chromatographic experiments showed that RBD could bind on both Z_RBD SepFF gels and was eluted by 0.1 mol/L NaOH. Moreover, the Z_RBD-07 SepFF gel had a higher affinity for RBD. This research provided a new idea for the design of affibody ligands and validated the potential of affibody ligands in the application of RBD purification from complex feedstock. Full article

A selection of dimeric Cu(II) complexes with bidentate N,N′ ligands with the general formula [Cu(L)(X)(μ-OH)]₂·nH₂O and [Cu(L)(μ-OH)]₂X₂·nH₂O were magneto-structurally analyzed using the Density Functional Theory (DFT). A Broken Symmetry-Density Functional Theory (BS-DFT) study was undertaken for these complexes with relevant decomposition schemes that gave insight into the effect of the nature of the ligand and coordination environment on the DFT-predicted coupling constants (J). The impact of the spin population, which correlates well with the Cu-O-Cu bridging angles and the calculated coupling constant (J) values, was studied. The models were further refined using a complete active space self-consistent field (CASSCF) while expanding the active space from 2 orbitals 2 electrons (2,2) to 10 orbitals 18 electrons (18,10). These models were approximated using multireference methods (n-electron valence state perturbation theory and difference dedicated configuration interaction), and a better approximation of J values was found as expected. Orbitals involved in the superexchange pathway were also visualized. Full article

5-(1H-Indol-2-yl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione 1a and 4-(4-chlorophenyl)-5-(1H-indol-2-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione 1b were galactosylated in the presence of NaHCO₃ in ethanol to produce S-galactosides 3,4, whereas, in the presence of K₂CO₃ in acetone they produced a mixture of S- and N-galactosides 3-6 with a higher yield of S-galactosides over the respective N-galactosides. Improvement in the yields of N-galactosides was produced by thermal migration of the galactosyl moiety from sulfur to nitrogen using fusion. β-Stereoselectivity of galactosylation was determined using the coupling constant value ³J_1,2, which exceeded 9.0 Hz in all prepared galactosides. The precursors 1a and 1b alkylated with 3-bromopropan-1-ol 7 in K₂CO₃ and acetone produced the S-alkylated products 8 and 9, respectively. Structural determinations of new compounds 5 and 9 are presented. The phenyl and indole moieties were found to be twisted from the triazole ring mean in both compounds. For compound 5, the twist angles were 66.24° and 18.86°, respectively, while the corresponding values for 9 were in the ranges of 73.15–77.29° and 13.96–20.70°, respectively. Hence, the crystal system of 9 is triclinic while the space group is P-1. Detailed analysis of the intermolecular interactions in the crystal structure of 5 is presented using Hirshfeld calculations. The O…H, N…H, C…H, and S…H contacts appeared as red spots in the d_norm Hirshfeld surface indicating short distance intermolecular interactions. Their percentages were estimated based on the decomposition of the fingerprint plot to be 25.6, 2.4, 14.0, and 6.3%, respectively. Full article

Nano-titanium dioxides (nano-TiO₂) surface modified with isopropyl tri(dioctylpyrophosphate) titanate (NDZ-201), a titanate coupling agent, and 3-glycidoxypropyltrimethoxysilane (KH-560), a silane coupling agent, were separately mixed with bisphenol A epoxy resin (DEGBA) prepolymer and then cured using a UV-normal temperature synergistic curing process. Then, the isothermal curing process of the system was investigated by differential scanning calorimetry (DSC). The relationship between the organization structures, mechanical properties, and heat resistance properties of the cured composites and material formulation was studied, and the DSC results showed that the addition of nano-TiO₂ reduced the curing reaction rate constant k₁ and increased the k₂ of the prepolymer, while the activation energy of the curing reaction after UV irradiation E_a1 decreased, and the activation energy in the middle and later periods E_a2 increased. The characterization results of the composite material showed that nano-TiO₂ as a scattering agent reduced the photoinitiation efficiency of UV light, and due to its obvious agglomeration tendency in the epoxy resin, the mechanical properties of the composite material were poor. The dispersibility of the coupling-agent-modified nano-TiO₂ in the epoxy resin was greatly enhanced, and the mechanical and heat resistance properties of the composite material improved remarkably. The comparison results of the two coupling agents showed that NDZ-201 had better performance in increasing the impact strength by 6.8% (minimum value, the same below) and the maximum thermal decomposition rate temperature by 4.88 °C of the composite, while KH-560 improved the tensile strength by 7.3% and the glass transition temperature (T_g) by 3.34 °C of the composite. Full article

A spherical antenna array (SAA) is an array-designed arrangement capable of scanning in almost all the radiation sphere with constant directivity. It finds recent applications in aerospace, spacecraft, vehicular and satellite communications. Therefore, estimation of the direction-of-arrival (DoA) of electromagnetic (EM) waves that impinge on an SAA with unknown mutual coupling called for research attention. This paper proposed a spherical harmonic atomic norm minimization (SHANM) for DoA estimation using an SAA configuration. The gridless sparse signal recovery problem is considered in the spherical harmonic (SH) domain in conjunction with the atomic norm minimization (ANM). Because of the unavailability of the Vandermonde structure in the SH domain, the theorem of Vandermonde decomposition that is the mathematical basis of the traditional ANM methods finds no application in SH. Addressing this challenge, a low-dimensional semidefinite programming (SDP) approach implementing the SHANM method is developed. This approach is independent of Vandermonde decomposition, and directly recovers the atomic decomposition in SH. The numerical experimental results show the superior performance of the proposed method against the previous methods. In addition, accounting for the impacts of mutual coupling, an experimental measured data, which is the generally accepted ground of testing any method, is employed to illustrate the efficacy and robustness of the proposed methods. Finally, for achieving DoA estimation with sufficient localization accuracy using a SAA, the proposed SHANM-based method is a better option. Full article

The Schrödinger–Newton model is a nonlinear system obtained by coupling the linear Schrödinger equation of canonical quantum mechanics with the Poisson equation of Newtonian mechanics. In this paper, we investigate the effects of dark energy on the time-dependent Schrödinger–Newton equations by including a new source term with energy density proportional to the cosmological constant $\mathsf{\Lambda }$, in addition to the particle-mass source term. The resulting Schrödinger–Newton–$\mathsf{\Lambda }$ (S-N-$\mathsf{\Lambda }$) system cannot be solved exactly, in closed form, and one must resort to either numerical or semianalytical (i.e., series) solution methods. We apply the Adomian Decomposition Method, a very powerful method for solving a large class of nonlinear ordinary and partial differential equations, to obtain accurate series solutions of the S-N-$\mathsf{\Lambda }$ system, for the first time. The dark energy dominated regime is also investigated in detail. We then compare our results to existing numerical solutions and analytical estimates and show that they are consistent with previous findings. Finally, we outline the advantages of using the Adomian Decomposition Method, which allows accurate solutions of the S-N-$\mathsf{\Lambda }$ system to be obtained quickly, even with minimal computational resources. The extensive use of the Adomian Decomposition Method in the field of quantum mechanics and quantum field theory may open new mathematical, and physical, perspectives on obtaining semi-analytical solutions for some complex problems of quantum theory. Full article

Human activity today produces a large number of pollutants that end up in the environment, such as soil, water, and airborne particles. The first objective of this work is to introduce a new third-order multivariate calibration approach called self-weighted alternating quadrilinear decomposition (SWAQLD) for the analysis of organic pollutant of fluorene (FLU) in different water systems. One simulated and two real four-way data sets are used to study the potential of the proposed approach in comparison with two classical algorithms, namely alternating quadrilinear decomposition (AQLD) and parallel factor analysis (PARAFAC). The results of simulated data show that SWAQLD inherits the advantages of PARAFAC in terms of not only tolerance to experimental noise but also a fast convergence and a certain robustness to overestimation of the rank of the models from AQLD. The second objective of this work is to propose a new way of generating third-order data using excitation–emission matrix phosphorescence (EEMP) at room temperature for the study of the kinetic process of oxidation of FLU in complex chemical systems. The obtained rate constant and half-life of the FLU oxidation, on average, are 0.015 min⁻¹ and 45.5 min for free-interference water and 0.017 min⁻¹ and 40.0 min for wastewater, respectively. Research results show that SWAQLD coupled with EEMP allows the quantification and kinetic monitoring of FLU in analytical conditions of different complexities with excellent robustness to the choice of the number of model components. Full article