Theoretical Modeling Research Articles

Thickness dependent nanoscale magnetism in two-dimensional manganese telluride (MnTe)

Magnetism from two-dimensional (2D) materials has received significant attention and admiration due to their unique electronic and magnetic properties owing to quantum confinement, such as spin-orbit coupling, magnetic anisotropy, and emergent magnetic orders, leading to behaviors and properties not observed in bulk materials. One of the crucial gaps that need to be addressed is deciphering the ordering of magnetic behavior with the thickness of manganese dichalcogenides, manganese telluride (MnTe). The present work explores the pivotal role of thickness in modulating the magnetic properties of 2D MnTe, obtained using liquid-phase exfoliation techniques. Intriguing magnetic and electronic properties have been observed in MnTe thinner than 5 nm. Our experimental findings and density functional theory (DFT) calculations revealed the transition from anti-ferromagnetic characteristics to ferromagnetic behavior for one to two layers and then back to anti-ferromagnetic behavior for thicknesses larger than 5 nm. These results demonstrate the existence of thickness-dependent transitions in magnetic ordering and anisotropy for the 2D materials. The experimental results, in conjunction with theoretical modeling, unravel useful insights into the implications of magnetic 2D MnTe for emerging technologies driven by nanoscale magnetism, such as spintronics and quantum computing. The outcomes from the present work open new possibilities for developing memory devices with enhanced functionality and efficiency.

Irreversible coherent matching bonding of van der Waals heterostructure lattice by pressure

The key of heterostructure is the combinations created by stacking various vdW materials, which can modify interlayer coupling and electronic properties, providing exciting opportunities for designer devices. However, this simple stacking does not create chemical bonds, making it difficult to fundamentally alter the electronic structure. Here, we demonstrate that interlayer interactions in heterostructures can be fundamentally controlled using hydrostatic pressure, providing a bonding method to modify electronic structures. By covering graphene with boron nitride and inducing an irreversible phase transition, the conditions for graphene lattice-matching bonding (IMB) were created. We demonstrate that the increased bandgap of graphene under pressure is well maintained in ambient due to the IMB in the interface. Comparison to theoretical modeling emphasizes the process of pressure-induced interfacial bonding, systematically generalizes, and predicts this model. Our results demonstrate that pressure can irreversibly control interlayer bonding, providing opportunities for high-pressure technology in ambient applications and IMB engineering in heterostructures.

Theoretical modeling of a bottom-raised oscillating surge wave energy converter structural loadings and power performances

This study presents theoretical formulations to evaluate the fundamental parameters and performance characteristics of a bottom-raised oscillating surge wave energy converter (OSWEC) device. Employing a flat plate assumption and potential flow formulation in elliptical coordinates, closed-form equations for the added mass, radiation damping, and excitation forces/torques in the relevant pitch-pitch and surge-pitch directions of motion are developed and used to calculate the system's response amplitude operator and the forces and moments acting on the foundation. The model is benchmarked against numerical simulations using WAMIT and WEC-Sim, showcasing excellent agreement. The sensitivity of plate thickness on the analytical hydrodynamic solutions is investigated over several thickness-to-width ratios ranging from 1:80 to 1:10. The results show that as the thickness of the benchmark OSWEC increases, the deviation of the analytical hydrodynamic coefficients from the numerical solutions grows from 3 % to 25 %. Differences in the excitation forces and torques, however, are contained within 12 %. While the flat plate assumption is a limitation of the proposed analytical model, the error is within a reasonable margin for use in the design space exploration phase before a higher-fidelity (and thus more computationally expensive) model is employed. A parametric study demonstrates the ability of the analytical model to quickly sweep over a domain of OSWEC dimensions, illustrating the analytical model's utility in the early phases of design.

The long and tortuous path towards improving photosynthesis by engineering elevated mesophyll conductance.

The growing demand for global food production is likely to be a defining issue facing humanity over the next 50 years. To tackle this challenge, there is a desire to bioengineer crops with higher photosynthetic efficiencies, to increase yields. Recently, there has been a growing interest in engineering leaves with higher mesophyll conductance (gm), which would allow CO2 to move more efficiently from the substomatal cavities to the chloroplast stroma. However, if crop yield gains are to be realised through this approach, it is essential that the methodological limitations associated with estimating gm are fully appreciated. In this review, we summarise these limitations, and outline the uncertainties and assumptions that can affect the final estimation of gm. Furthermore, we critically assess the predicted quantitative effect that elevating gm will have on assimilation rates in crop species. We highlight the need for more theoretical modelling to determine whether altering gm is truly a viable route to improve crop performance. Finally, we offer suggestions to guide future research on gm, which will help mitigate the uncertainty inherently associated with estimating this parameter.

Theoretical Modeling and Surface Roughness Prediction of Microtextured Surfaces in Ultrasonic Vibration-Assisted Milling

Textured surfaces with certain micro/nano structures have been proven to possess some advanced functions, such as reducing friction, improving wear and increasing wettability. Accurate prediction of micro/nano surface textures is of great significance for the design, fabrication and application of functional textured surfaces. In this paper, based on the kinematic analysis of cutter teeth, the discretization of ultrasonic machining process, transformation method of coordinate systems and the cubic spline data interpolation, an integrated theoretical model was established to characterize the distribution and geometric features of micro textures on the surfaces machined by different types of ultrasonic vibration-assisted milling (UVAM). Based on the theoretical model, the effect of key process parameters (vibration directions, vibration dimensions, cutting parameters and vibration parameters) on tool trajectories and microtextured surface morphology in UVAM is investigated. Besides, the effect of phase difference on the elliptical shape in 2D/3D ultrasonic elliptical vibration-assisted milling (UEVAM) was analyzed. Compared to conventional numerical models, the method of the cubic spline data interpolation is applied to the simulation of microtextured surface morphology in UVAM, which is more suitable for characterizing the morphological features of microtextured surfaces than traditional methods due to the presence of numerous micro textures. The prediction of surface roughness indicates that the magnitude of ultrasonic amplitude in z-direction should be strictly limited in 1D rotary UVAM, 2D and 3D UEVAM due to the unfavorable effect of axial ultrasonic vibration on the surface quality. This study can provide theoretical guidance for the design and fabrication of microtextured surfaces in UVAM.

Evidence of two-dimensional lateral quantum confinement in self-formed core–shell InGaN nanowires on Si (111) emitting in the red

The proof of strong two-dimensional lateral quantum confinement in the In-rich core of red-light emitting self-formed core–shell InGaN nanowires is given. The nanowires are directly grown on Si (111) by plasma-assisted molecular beam epitaxy. After the initial InGaN nucleation, straight nanowires with quantum-size core radius determined by x-ray diffraction, transmission electron microscopy, and energy dispersive x-ray mappings develop. Detailed comparison of the photoluminescence from the core, the In contents of the core and shell, and the core radius with theoretical modeling reveals a parabolic confinement potential with large ground state quantum confinement energies of electrons and holes. Such strong lateral quantum confinement in a vertical quantum wire active region is ideal for the performance of optoelectronic devices, in particular of our reported red InGaN light emitting diode with high brightness and color stability.

Relation of alkyl chain length and corrosion inhibition efficiency of N-Acylated Chitosans over mild steel in acidic medium

The present investigation is focussed on unveiling the potential of ecologically safe Chitosan derived N-Acylated products (N-ACs) as anti-corrosive agents for mild steel in 0.5 M H2SO4. Electrochemical Impedance Spectroscopy (EIS) including potentiodynamic polarization (PDP) and potentiostatic electrochemical impedance were deployed to evaluate their anti-corrosive performance and the results of the same reported N-acylated chitosan derivatives project remarkable inhibition efficiency with the most effective performance of 96.80% at 250 mgL-1. The pronounced inhibition efficiency reported was conclusively accredited to the availability of heteroatoms in modified chitosan which further aid in the formation of a protective barrier over mild steel counterparts. The final acylated products were reported to be mixed type as demarcated by PDP results. Further, the prevention ability of modified chitosan was obtained via adsorption and the Langmuir adsorption model was best seen as suitable in this regard. Surface studies and theoretical modeling including Global Reactivity results, molecular Dynamic Modelling (MD), and Density Functional Bond Tight Binding Results (DFBT) were incorporated to gain insights into the molecular level of interactions between metal and N-ACs.

3D Computational Modeling of Defective Early Endosome Distribution in Human iPSC-Based Cardiomyopathy Models.

Intracellular cargo delivery via distinct transport routes relies on vesicle carriers. A key trafficking route distributes cargo taken up by clathrin-mediated endocytosis (CME) via early endosomes. The highly dynamic nature of the endosome network presents a challenge for its quantitative analysis, and theoretical modelling approaches can assist in elucidating the organization of the endosome trafficking system. Here, we introduce a new computational modelling approach for assessment of endosome distributions. We employed a model of induced pluripotent stem cell-derived cardiomyocytes (iPSC-CMs) with inherited mutations causing dilated cardiomyopathy (DCM). In this model, vesicle distribution is defective due to impaired CME-dependent signaling, resulting in plasma membrane-localized early endosomes. We recapitulated this in iPSC-CMs carrying two different mutations, TPM1-L185F and TnT-R141W (MUT), using 3D confocal imaging as well as super-resolution STED microscopy. We computed scaled distance distributions of EEA1-positive vesicles based on a spherical approximation of the cell. Employing this approach, 3D spherical modelling identified a bi-modal segregation of early endosome populations in MUT iPSC-CMs, compared to WT controls. Moreover, spherical modelling confirmed reversion of the bi-modal vesicle localization in RhoA II-treated MUT iPSC-CMs. This reflects restored, homogeneous distribution of early endosomes within MUT iPSC-CMs following rescue of CME-dependent signaling via RhoA II-dependent RhoA activation. Overall, our approach enables assessment of early endosome distribution in cell-based disease models. This new method may provide further insight into the dynamics of endosome networks in different physiological scenarios.

Synthesis and characterization of novel quinaldic acid based Ni, Fe, and Cr Complexes: A computational and experimental study

Complexes ([Ni(quin-2-c)2(H2O)2]•2H2O, [Fe(quin-2-c)2(H2O)2], [Cr(quin-2-c)2(H2O)2] were synthesized from aqueous solutions of metal salts, quinaldic acid, and semicarbazide. In the crystal structure of the first complex, the nickel atom is chelated by the deprotonated quinaldic acid molecule through the oxygen atom of the carboxyl group, and the heterocyclic nitrogen atom, as well as two water molecules, are coordinated. The other two water molecules are located in the outer sphere. In the structure of the iron and chromium complexes, the metal atoms have a similar complex formation but do not have water molecules in the outer sphere. In all compounds, quinaldic acid acts as a bidentate ligand to form five-membered metallocycles. The electronic structure properties were investigated through theoretical modeling using the B3LYP method at the 6–31 + G(d,p) computational level. Density functional theory (DFT) was employed in quantum chemistry simulations to refine proposed structures and explore the characteristics of frontier orbitals via analysis of frontier molecular orbitals (FMOs). These computations facilitated the identification of specific sites on the surface of molecules by generating molecular electrostatic potential maps and provided insights into the structural and reactive properties. Hirshfeld surface analysis was conducted to examine intermolecular interactions, revealing a prevalence of H⋅⋅⋅H interactions.

Electronic relaxation in PLD TiO2 films processed with femtosecond UV-laser

Modifications of shallow electron trap states near conduction band was analyzed after surface structuring of TiO2 thin films prepared via pulsed laser deposition method. Laser-induced periodic surface structures (LIPSS) were produced on the large-area films after irradiation with femtosecond KrF laser (λ = 248 nm). While spatial period of LIPSS Λ ≈ 190 ± 10 nm was not affected by laser fluence, coherence was increased with an increase of laser dose. Time-resolved microwave conductivity measurements accompanied by theoretical modelling revealed energetic positions of shallow electron trap states, connected to LIPSS. A possibility to alter the trap states energy via surface structuring of the material was shown.

Tunnel junctions based on interfacial two dimensional ferroelectrics

Van der Waals heterostructures have opened new opportunities to develop atomically thin (opto)electronic devices with a wide range of functionalities. The recent focus on manipulating the interlayer twist angle has led to the observation of out-of-plane room temperature ferroelectricity in twisted rhombohedral bilayers of transition metal dichalcogenides. Here we explore the switching behaviour of sliding ferroelectricity using scanning probe microscopy domain mapping and tunnelling transport measurements. We observe well-pronounced ambipolar switching behaviour in ferroelectric tunnelling junctions with composite ferroelectric/non-polar insulator barriers and support our experimental results with complementary theoretical modelling. Furthermore, we show that the switching behaviour is strongly influenced by the underlying domain structure, allowing the fabrication of diverse ferroelectric tunnelling junction devices with various functionalities. We show that to observe the polarisation reversal, at least one partial dislocation must be present in the device area. This behaviour is drastically different from that of conventional ferroelectric materials, and its understanding is an important milestone for the future development of optoelectronic devices based on sliding ferroelectricity.

Design and experiment of real-time reseeding system for transversal sugarcane planter with seeds pre-cutting

The issue of sugarcane seed leakage is one of the practical challenges encountered in the current utilization of sugarcane planting machinery, directly leading to reduced yields in sugarcane fields. This paper addresses the problem of seed leakage in the process of transverse planting of pre-cut sugarcane using theoretical analysis, modeling, simulation, and experimental research. It designs a real-time reseeding system for pre-cut sugarcane transverse planting machines, composed of seed boxes, backup seed rollers, reseeding rollers, and an electronic control system. The real-time reseeding system detects seed leakage on the planting machines seeding chain to control the reseeding mechanism, filling the gaps in the seeding chain with sugarcane seeds. During experimentation, the real-time reseeding system achieved a maximum reduction of seed leakage by 6% in the seeding chain, effectively addressing the issue of seed leakage in pre-cut sugarcane transverse planting machines.

Уголовно-правовое значение экономической деятельности при теоретическом моделировании уголовного закона

The article conducts a comprehensive theoretical and applied study of the universal criminal law category “object of criminal law protection” as a basic concept for the formation of a theoretical model of criminal law protection. The author determines what should be understood by the object of criminal legal protection in the process of theoretical modeling of the criminal law, distinguishes the definition in question from related concepts, and identifies two functional meanings of the object of criminal legal protection - actual and normative. The identification of a general category - an object of criminal legal protection allows us to formulate proposals on the concept and classification of the specific object of crimes in the field of economic activity, which can be used as the basis for the structure and content of the criminal law on liability for economic crimes.

Benzoselenadiazole-Functionalized H-Bonded Arylamide Foldamers: Solvent-Responsive Properties and Helix Self-Assembly Directed by Chalcogen Bonding in Solid State.

In this study, a series of H-bonded arylamide foldamers bearing benzoselenadiazole ends with solvent-responsive properties have been synthesized. In dichloromethane or dimethyl sulfoxide solvents, the molecules exhibit meniscus or linear structures, respectively, which can be attributed to the unique intramolecular hydrogen bonding behavior evidenced by 1D 1H NMR and 2D NOESY spectra. UV-vis spectroscopy experiments show that the absorption wavelength of H-bonded arylamide foldamers are significantly red-shifted due to the presence of benzoselenadiazole group. In addition, the crystal structures reveal that effective intermolecular dual Se ⋅ ⋅ ⋅ N interactions between benzoselenadiazole groups induce further assembly of the monomers. Remarkably, supramolecular linear and double helices structures are constructed under the synergistic induction of intramolecular hydrogen bonding and intermolecular chalcogen bonding. Additionally, 2D DOSY diffusion spectra and theoretical modelling based on density functional theory (DFT) are performed to explore the persistence of intermolecular Se ⋅ ⋅ ⋅ N interactions beyond the crystalline state.

Composition Dictates Octahedral Tilt and Photostability in Halide Perovskites.

Halide perovskites are excellent candidate materials for use in solar cell, LED, and detector devices, in part because their composition can be tuned to achieve ideal optoelectronic properties. Empirical efficiency optimization has led the field toward compositions rich in FA (formamidinium) on the A-site and I on the X-site, with additional small amounts of MA (methylammonium) or Cs A-site cations and Br X-site anions. However, it is not clear how and why the specific compositions of alloyed, that is, mixed component, halide perovskites relate to photo-stability of the materials. Here, this work combines synchrotron grazing incidence wide-angle X-ray scattering, photoluminescence, high-resolution scanning electron diffraction measurements and theoretical modelling to reveal the links between material structure and photostability. Namely, this work finds that increased octahedral titling leads to improved photo-stability that is correlated with lower densities of performance-harming hexagonal polytype impurities. These results uncover the structural signatures underpinning photo-stability and can therefore be used to make targeted changes to halide perovskites, bettering the commercial prospects of technologies based on these materials.

Theoretical Modeling of Temperature, Strain Rate and Porosity Dependent Yield Strength of Porous Metallic Material

Theoretical Modeling of Temperature, Strain Rate and Porosity Dependent Yield Strength of Porous Metallic Material

Micro-Grinding Parameter Control of Hard and Brittle Materials Based on Kinematic Analysis of Material Removal

This article explores the intricacies of micro-grinding parameter control for hard and brittle materials, with a specific focus on Zirconia ceramics (ZrO2) and Optical Glass (BK7). Given the increasing demand and application of these materials in various high-precision industries, this study aims to provide a comprehensive kinematic analysis of material removal during the micro-grinding process. According to the grinding parameters selected to be analyzed in this study, the ac-max values are between (9.55 nm ~ 67.58 nm). Theoretical modeling of the grinding force considering the brittle and ductile removal phase, frictional effects, the possibility of grit to cut materials, and grinding conditions is very important in order to control and optimize the surface grinding process. This research introduces novel models for predicting and optimizing micro-grinding forces effectively. The primary objective is to establish a micro-grinding force model that facilitates the easy manipulation of micro-grinding parameters, thereby optimizing the machining process for these challenging materials. Through experimental investigations conducted on Zirconia ceramics, the paper evaluates a mathematical model of the grinding force, highlighting its significance in predicting and controlling the forces involved in micro-grinding. The suggested model underwent thorough testing to assess its validity, revealing an accuracy with average variances of 6.616% for the normal force and 5.752% for the tangential force. Additionally, the study delves into the coefficient of friction within the grinding process, suggesting a novel frictional force model. This model is assessed through a series of experiments on Optical Glass BK7, aiming to accurately characterize the frictional forces at play during grinding. The empirical results obtained from both sets of experiments—on Zirconia ceramics and Optical Glass BK7—substantiate the efficacy of the proposed models. These findings confirm the models’ capability to accurately describe the force dynamics in the micro-grinding of hard and brittle materials. The research not only contributes to the theoretical understanding of micro-grinding processes but also offers practical insights for enhancing the efficiency and effectiveness of machining operations involving hard and brittle materials.

Theoretical study on the mechanism of alcohol photooxidation on Nb2O5 surface.

Theoretical modeling of the solid-state photocatalysis is one of the important issues as various useful photocatalysts have been developed to date. In this work, we investigated the mechanism of the alcohol photooxidation on niobium oxide (Nb2O5) which was experimentally developed, using the density functional theory (DFT)/time-dependent (TD)DFT calculations based on the cluster model. The alcohol adsorption and the first hydrogen transfer from hydroxy group to surface occur in the ground state, while the second hydrogen transfer from CH proceeds in the excited states during the photoirradiation of UV or visible light. The spin crossing was identified and the low-lying triplet states were solved for the reaction pathway. The photoabsorption in the visible light region was characterized as the charge transfer transition from O 2p of alcohol to Nb 4d of the Nb2O5 surface. The spin density and the natural population analysis indicated the generation of spin density in the moiety of carbonyl compound and its dissipation to the interface of the surface, which partly explains the electron paramagnetic resonance measurement. It was confirmed that the rate determining step is the desorption of carbonyl compound and water molecule in agreement with the experimental rate equation analysis. The present findings with the theoretical modeling will provide useful information for the further studies of the solid-state photocatalysis.

Exploring the Synergy of Artificial Intelligence in Energy Storage Systems for Electric Vehicles

The integration of Artificial Intelligence (AI) in Energy Storage Systems (ESS) for Electric Vehicles (EVs) has emerged as a pivotal solution to address the challenges of energy efficiency, battery degradation, and optimal power management. The capability of such systems to differ from theoretical modeling enhances their applicability across various domains. The vast amount of data available today has enabled AI to be trained and to predict the behavior of complex systems with a high degree of accuracy. As we move towards a more sustainable future, the electrification of vehicles and integrating electric systems for energy storage are becoming increasingly important and need to be addressed. The synergy of AI and ESS enhances the overall efficiency of electric vehicles and plays a crucial role in shaping a sustainable and intelligent energy ecosystem. To the best of the authors’ knowledge, AI applications in energy storage systems for the integration of electric vehicles have not been explicitly reviewed. The research investigates the importance of AI advancements in energy storage systems for electric vehicles, specifically focusing on Battery Management Systems (BMS), Power Quality (PQ) issues, predicting battery State-of-Charge (SOC) and State-of-Health (SOH), and exploring the potential for integrating Renewable Energy Sources with EV charging needs and optimizing charging cycles. This study examined all topics to identify the most commonly used methods, which were analyzed based on their characteristics and potential. Future trends were identified by exploring emerging techniques introduced in recent literature contributions published since 2017.

Application of Sublimation in the Synthesis and Crystal Growth of Organosulfones.

The solvent-free elimination of sulfinic acid and aromatization of 1,6-trans-substituted bis(arylsulfone) trienes is reported. It is shown that sublimation can be used as a 'green' method to combine the thermal transformation of six trienes and the crystal growth of the resulting 4-(phenylsulfonyl)biphenyls. When the sublimation conditions are carefully controlled, high quality single crystals of the 4-(phenylsulfonyl)biphenyls are obtained. Theoretical modelling of the reaction using the simplified triene Ph-(CH)6-SO2H showed that the cyclization is energetically feasible and that the complete conversion is possible during the timescale of the sublimation. At temperatures slightly higher than the optimum sublimation temperature two of the trienes transformed into 1,4-cyclohexadienes that did not eliminate phenylsulfinic acid. A reaction mechanism involving a 1,3-hydrogen shift induced by free PhS• radicals is proposed for the formation of the 1,4-cyclohexadienes.