The root purpose of the study is to investigate the thermal transport properties of ternary non-Newtonian nanofluids in inclined magnetized environments. This study involves convergent divergent geometries which have interesting engineering applications. The research aims to evaluate the efficacy of combining numerical methods like bvp4c with neural networks to address the challenges posed by nonlinear governing equations associated with such fluid flows. This study employs a combined approach utilizing bvp4c and a three-hidden-layer neural network to model and analyze the fluid dynamics. Governing equations are derived using non-Newtonian fluid dynamics principles and are solved with the bvp4c technique to establish a baseline. The neural network, with three hidden layers, further refines the solution and trains the network and further predicts the numerical solution. Larger opening angles cause fluid to spread over a broader area, reducing velocity gradient and overall flow speed. The velocity increases with higher magnetic parameter values, as the magnetic field induces stabilizing forces that enhance flow uniformity and reduce turbulence. Higher thermophoresis values enhance nanoparticle movement along temperature gradients, driving particles away from hotter regions and promoting dispersion.

In this paper, we investigate velocity autocorrelation functions (VACFs) and energy nonequipartition in binary mixtures of inelastic particles through event-driven molecular dynamics simulations. The study examines a binary mixture consisting of particles with two distinct masses under varying inelasticity conditions, systematically analyzing coefficients of restitution (CoR) ranging from 0.80 to 0.95. Like-particle interactions (AA and BB) maintain equal CoR values, while unlike-particle interactions (AB) are assigned the average CoR. The simulation framework incorporates a vibrating base system to maintain energy input and system stability. Our analysis reveals significant differences in VACF decay rates between heavier (Type 0) and lighter (Type 1) particles, demonstrating nonequipartition of energy within the binary mixture. The degree of this disparity is strongly influenced by the coefficient of restitution, with lower CoR values leading to more pronounced differences between particle types. These findings provide insights into the complex dynamics of granular gases and the role of inelasticity in energy distribution within binary mixtures. Our study contributes to the understanding of nonequilibrium statistical mechanics in granular systems and has potential implications for industrial processes involving particulate materials such as fluidized beds and pneumatic conveying systems.

The Band-Gap Renormalization (BGR) of electron–hole pairs in quantum wells (QWs) was calculated relative to valley spin-polarization, temperature, and carrier density within the Keldysh–Coulomb potential framework. The BGR was determined using the semiconductor literature, where the electron self-energy was computed within the Hartree–Fock approximation. Our findings for monolayer MoS2 revealed a significant disparity in the BGR between the limits low-temperature and high-temperature regimes, accounting for many-body interactions. The BGR strongly depends on the temperature and carrier density, consistent with recent different theory results. These results illuminate the carrier density and temperature-dependent valley spin-polarization characteristics of the BGR, emphasizing the necessity of accounting for both doping and excitation densities in understanding semiconductor properties.

Silicon is a tetrahedral substance where the central atom is connected with four faces by an angle of [Formula: see text]C. This substance shows many industrial applications, including chips and solar cells industries. The silicon usually exists in three different phases (i.e., solid, liquid and vapor) depending on the operating thermodynamic conditions. Apart from the major phases mentioned above, it shows the existence of low-density liquid (LDL), high-density liquid (HDL), low-density amorphous (LDA) and high-density amorphous (HDA) phases by distinguishing them based on their density. The substance may be referred to by the corresponding physical state (i.e., HDL, LDL, HDA and LDA) for particular targeted or desired applications. Based on the existence of the various physical states of silicon, it is important to understand and investigate its thermodynamic behavior, specifically under a supercooled region. Furthermore, the tetrahedral substance (i.e., silicon) represents the density and heat capacity anomalies in the supercooled state/region, which usually refers to the region close to liquid–liquid phase transition temperature ([Formula: see text]). Hence, by considering all the above aspects, in this study, we have focused on understanding and investigating the thermodynamic changes and their dependency on phase change phenomena under the supercooled region (i.e., close to [Formula: see text]). Furthermore, from the comparison perspective, we have performed this study by employing three different potential models (i.e., the Stillinger–Weber (SW) Potential Model, the Environment-Dependent Inter-atomic Potential (EDIP) Model and the Tersoff Potential Model). All the predicted results of this study are consistent in showing the independence of the thermodynamic changes while transforming from one phase to another (i.e., HDL to LDL) with respect to the corresponding force field model and liquid–liquid phase transition temperature ([Formula: see text]). All the corresponding results reported here are significant which shows the interesting observations on SW-silicon, EDIP-silicon and Tersoff-silicon under the supercooled region, which may further be applicable to define the best quality of silicon at [Formula: see text] for many desired industrial applications.

In this study, under the influence of electric field (F) and magnetic field (B), the energy levels, electron probability distributions, dipole matrix moment elements (DMMEs), nonlinear optical rectification (NOR) and second harmonic generation (SHG) coefficients were calculated for GaAs/AlGaAs double square quantum wells (DSQW), double graded quantum wells (DGQW) and double parabolic quantum wells (DPQW) with varying well widths. The finite element method under the effective mass approximation was used for all the calculations. In all the quantum well models, the application of electric field (F) and magnetic field (B) induced blue and red shifts in the optical spectrum. It was observed that the NOR and SHG coefficients are tunable across a wide energy range for all quantum well models. Additionally, the intensity of these coefficients was found to be adjustable for each quantum well model. The tunability was influenced by the type of quantum well model and the values of the applied F and B fields. Considering these factors, it is suggested that in DSQW, DGQW, or DPQW potentials, the optical and electronic properties can be modified through the application of F and B fields, which could be explored for designing semiconductor optoelectronic devices.

A first-principle investigation of a novel YBiS3 monolayer has been carried out using density functional theory (DFT). The optimized structure of the YBiS3 monolayer has positive phonon frequencies. The electronic characteristics of a monolayer have been examined utilizing a mixed exchange-correlation functional. This monolayer exhibits a semiconductive character with an indirect energy gap of 2.37[Formula: see text]eV. The optical properties of the YBiS3 monolayer have been carried out by norm-conserving pseudo-potentials. YBiS3 monolayer exhibits continuous absorption from the visible to the UV region. From the band edge positions, the YBiS3 monolayer is analyzed for photocatalytic activities. The results confirm that the YBiS3 monolayer is applicable for optoelectronic devices and photocatalysis activity.

The van der Waals heterostructure (vdW-HS) PtS2/GaS has been theoretically analyzed for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The configuration of vdW-HS PtS2/GaS with the highest stability has been identified based on ab-initio molecular dynamics, adhesion energy and phonon calculations. The investigation of electronic properties suggests that it has an indirect staggered-type bandgap of 2.36[Formula: see text]eV. The van der Waals nature of vdW-HS PtS2/GaS has been confirmed by the ELF calculation. Furthermore, the calculations of work function, charge density difference and planar-averaged charge density difference verify the charge transfer from monolayer GaS to monolayer PtS2. From the optical properties, it has been found that vdW-HS PtS2/GaS begins the absorption from visible range, however, exhibits enhanced absorption within the ultraviolet range of the electromagnetic spectrum. The vdW-HS PtS2/GaS exhibits suitable band alignment for hydrogen and oxygen evolution reactions. Moreover, HER and OER have been verified by the Gibbs energy and overpotential calculations. From the obtained results, it has been concluded that vdW-HS PtS2/GaS is more suitable for OER instead of oxygen reduction reaction.

To address the recent environmental challenge, photocatalytic water splitting offers significant potential, as it only utilizes solar energy to generate hydrogen. From this perspective, in this work, we have studied the optoelectronic and photocatalytic behavior of type-II van der Waals heterostructure (vdwHS) GaAlSe2/HfSSe by using density functional theory (DFT). A type-II GaAlSe2/HfSSe vdwHS is a semiconductor with an optimal band gap of 1.40[Formula: see text]eV. The optical behavior highlights that the vdwHS GaAlSe2/HfSSe possesses significant absorption in the visible region. The band alignment of the GaAlSe2/HfSSe vdwHS is favorable for Z-scheme charge transfer, which will facilitate the redox reactions for water decompositions. A type-II GaAlSe2/HfSSe vdwHS is a potential candidate for photocatalytic application in the pH range 7–9.

In this study, we explore the interplay of laser beams with a graphene sample in a ladder configuration under various conditions of coherent and incoherent fields. We investigate how these interactions influence absorption and amplification, focusing on the effects of control field detuning, incoherent pumping, and varying decay rates. We first analyze the system’s response under resonance conditions, revealing symmetric gain profiles with distinct gain dips. As incoherent pumping is introduced, we observe a reduction in gain, highlighting the role of population transfer in modulating amplification. Furthermore, we examine the impact of control field detuning, which disrupts the symmetry of the gain profile and shifts the gain dip to nonzero detuning values. Additionally, by varying the decay rates of the intermediate state, we find that higher decay rates lead to asymmetric gain profiles and reduced amplification. Importantly, the gain observed in these graphene systems is inversionless. Our results provide insights into the tunability of graphene’s optical properties, demonstrating its potential for advanced optoelectronic applications that demand exact manipulation of light and material interactions.

In this investigation, we utilized density functional theory-based ab initio methodologies, as articulated within the Wien2k computational framework, to conduct a comprehensive analysis of the structural, elastic, electrical and optical properties of the perovskite compounds AGeO3 ([Formula: see text], Cd). This rigorous inquiry sought to elucidate the intrinsic attributes of these materials, providing a deeper understanding of their fundamental physical and chemical behaviors. This study employed the PBE-GGA approximation, highlighting the potential of its applications in optoelectronics. Our structural analysis primarily focused on the bulk modulus B and lattice parameters. We evaluated the stability of these materials by analyzing their energy of formation and elastic properties, specifically the elastic constants (C[Formula: see text], C[Formula: see text] and C[Formula: see text]). Additionally, we investigate mechanical moduli, including Young’s modulus E, the Poisson ratio [Formula: see text], the Debye temperature ([Formula: see text]) and the shear modulus (G). Indirect bandgap values of 0.242[Formula: see text]eV, 0.154[Formula: see text]eV for AGeO3 (A[Formula: see text] [Formula: see text] [Formula: see text]Mg/Cd) were revealed by electronic properties. The optical characteristics include the complex dielectric function ([Formula: see text], [Formula: see text]), absorption coefficient ([Formula: see text]), refractive index (n), and refractivity (R), which make them useful for certain applications, such as layers in perovskite solar cells. Consequently, future experimental studies would benefit from this theoretical investigation.