This study employs Density Functional Theory (DFT) and Monte Carlo (MC) simulations to investigate the electronic, optical, and absorption properties of halogen-doped benzene derivatives, specifically Benzene, Chlorobenzene (PhCl), Fluorobenzene (PhF), and Bromobenzene (PhBr) with carried out DFT/B3LYP level using Gaussian 09 software. The MC simulation for adsorption of the studied compounds on the Fe (110), Cu (111), and Al (111) surfaces. According to asses results, the potential corrosion efficiency molecular softness is listed from greatest to lowest PhBr > PhF > PhCl > Benzene compounds. Halogen doping changes the electrical and adsorption characteristics of benzene derivatives, with chlorination providing highly positive species, fluorination increasing electron donation, and bromination producing the most reactive and conductive molecule. Monte Carlo simulations show that halogen-doped derivatives adsorb onto metal surfaces, with halogen characteristics affecting adsorption efficiency. Higher temperatures and desorption lower efficacy. Behavior for conductivity and corrosion resistance.
In this paper, Analog/radio frequency parameters are studied for Gate Engineered Junctionless (GEJ) with gate-oxide-stack. Additionally, the device induces quantum phenomena. This paper examines the major FOMs (Figures of Merit) for analog realization, including fT (cut-off frequency), GFP (gain-frequency product), TFP (transconductance-frequency-product), GFP (gain-frequency-product), gd (Output Conductance), VEA (early-voltage), gm/ID (Trans-conductance-generation-factor), gm (trans-conductance), AV ( intrinsic-gain), and many more. The parameters of the device agree with the results of the study and simulation. An important part of the simulation study was the ATLAS device-simulator.
This work presents a computational study of anisotropic thermal transport in polymer/h-BN composites for heat dissipation in electronic devices. The main problem addressed is the low thermal conductivity of polymer matrices, which limits their ability to remove heat from localized sources. To overcome this limitation, hexagonal boron nitride is incorporated as a thermally conductive and electrically insulating filler. The model solves the steady-state heat-conduction equation by considering the filler fraction, platelet orientation, spatial connectivity, and interfacial thermal resistance. The results show that adding h-BN reduces the maximum temperature, increases the effective thermal conductivity, and decreases the thermal resistance of the composite. The analysis also shows that thermal performance depends not only on the amount of h-BN, but also on how the inclusions are distributed, connected, and thermally coupled to the polymer matrix. These results indicate that microstructural control is essential for designing efficient polymer/h-BN composites for electronic thermal.
Controlling pore architecture in carbonaceous adsorbents remains a central challenge in materials chemistry, particularly for adsorbents derived from industrial carbon-rich wastes. Here we map the complete trajectory of pore formation in semicoke-derived activated carbon (SAC), converting more than one million tonnes of annually generated waste semi-coke powder into a high-value microporous adsorbent through CO2 activation across an extended temperature window of 300 1100°C. Using N2 physisorption and FT-IR spectroscopy, we identify distinct regimes that collectively govern the transition from an essentially non-porous precursor to a micropore-rich adsorbent and ultimately to a structurally compromised material. The BET surface area rose from 12.50 to 498.63 m2 g–1 across the activation window, while microporosity and iodine adsorption capacity peaked at 900°C (64.18
The present study investigates the numerical modeling of turbulent premixed flames stabilized in a sudden expansion combustor using Computational Fluid Dynamics (CFD). The configuration consists of a two-dimensional axisymmetric backward-facing step combustor in which flame stabilization is achieved through the formation of a recirculation zone downstream of the sudden expansion. The governing equations of mass, momentum, energy, and species transport are solved using the Reynolds-Averaged Navier–Stokes (RANS) approach coupled with the standard k–ε turbulence model and appropriate combustion chemistry formulations. A structured quadrilateral mesh is employed and a mesh independence study is conducted to ensure numerical accuracy. Simulations are performed for both hydrogen–air and kerosene–air premixed combustion. The results provide detailed information on the distributions of temperature, velocity, density, turbulence quantities, flame radicals, and major combustion products. The hydrogen–air flame exhibits rapid fuel consumption, high reaction rates, and significant production of reactive radicals such as H, O, and OH in the flame front region. For the kerosene–air flame, the combustion process is characterized by the progressive depletion of fuel and oxygen accompanied by the formation of CO2 and H2O products. The analysis of turbulent flame speed, progress variable, and Damköhler number demonstrates the strong influence of turbulence–chemistry interaction on flame stabilization and propagation. The recirculation zone generated by the sudden expansion plays a critical role in anchoring the flame and maintaining stable combustion. The obtained results contribute to a better understanding of turbulent premixed combustion phenomena and provide useful guidelines for the design and optimization of practical combustors with enhanced stability, efficiency, and reduced pollutant emissions.
