Two fluorinated pi-conjugated systems were examined using DFT to clarify the effect of fluorine position. DFT results showed excellent agreement with experimental data. Hirshfeld surfaces and energy frameworks revealed that both structures are stabilized by dispersion forces and weak contacts. Vibrational assignments confirmed all characteristic modes. Topological analyses revealed noncovalent interactions. NBO indicated hyperconjugation and charge transfer, consistent with the lower FMOs gap (2.01 eV) compared to EFDNO (3.04 eV). MEP demonstrated that para-fluorine substitution promotes more symmetric charge distribution. Molecular docking showed strong affinities for several biological targets, particularly EFOND/2IID (-8.2 kcal & centerdot;mol-1) and EFDNO/2IID (-9.0 kcal & centerdot;mol-1). ADMET and toxicity predictions highlighted favorable drug-likeness for both molecules.
This study investigates the valorization of carob pods (Ceratonia siliqua L.) into activated carbon (AC) via chemical activation with H3PO4 followed by pyrolysis at 500 °C. The prepared AC was characterized and applied for the removal of malachite green (MG) and Telon red (TR) from aqueous solutions. The results showed a high specific surface area of 1543.54 m2 g−1. The effects of adsorbent dose, temperature, pH, initial dye concentration, stirring speed, and ionic strength were systematically evaluated. The maximum adsorption capacity reached 30 mg g−1 for TR and 764.60 mg g−1 for MG, indicating a strong affinity toward the cationic dye. Kinetic studies revealed that the pseudo-second order model best described the adsorption process. Isotherm analysis showed that TR adsorption followed the Temkin model, whereas MG adsorption was best fitted by the Langmuir model. Thermodynamic results confirmed that the adsorption process is spontaneous and endothermic.
In this paper, a constrained bi-objective optimal control problem governed by convection-diffusion equations that models a heating, ventilation and air conditioning (HVAC) system is solved. First, the problem is discretized using the spatially symmetric interior penalty Galerkin (SIPG) method. For the time integration, we employ the backward Euler method. The optimality conditions associated with the discrete optimal control problem are then obtained. Using Fischer-Burmeister function, these conditions are reformulated in an equivalent system with nonlinear and nonsmooth equations. A nonsmooth Newton’s method is introdueced to solve the resulting system and prove its local convergence. Finally, a numerical example is tested to show the accuracy and the efficiency of the proposed approach.
To enhance the organic solar cells performance, the design of soluble and non-aggregated acceptor materials is of critical importance. In this study, a theoretical investigation was conducted on a series of highly soluble indium (InClTPc), zinc (ZnTPc), and metal-free (H2TPc) phthalocyanines functionalized with (triethylene glycol methyl ether)-1H-1,2,3-triazole substituents to evaluate their optoelectronic and photovoltaic properties. The density functional theory (DFT) and Time-dependent density functional theory (TD-DFT) methods were employed to determine key descriptors, including frontier molecular orbitals (FMOs), electron localization characteristics, exciton binding energy (Eb), UV-visible absorption spectra, open-circuit voltage (V-oc), fill factor (FF) and energy conversion efficiency (PCE). The findings highlight notable variations in electronic behavior driven by the nature of the central metal atom, underlining their suitability for optoelectronic applications. A comparative examination of their molecular electrostatic potential (MEP) surfaces further illustrates differences in electron density distribution and electrostatic characteristics, offering valuable insight into their reactivity and electronic structure. Additionally, a comprehensive evaluation using the Electron Localization Function (ELF) and Localized Orbital Locator (LOL) metrics sheds light on the electron localization and bonding environments within these systems. The observed variations in ELF and LOL patterns reflect the influence of metal centers on intramolecular charge distribution, contributing to a deeper understanding of their potential roles in optoelectronic and catalytic applications. The electronic UV-visible absorption spectra modelled in vacuum and in a range of solvents were in close agreement with the experimental results, revealing the presence of two characteristic absorption bands corresponding to the Q and B bands. The calculated Q band wavelengths (lambda(max)) increase in the following order: ZnTPc < H2TPc < InClTPc. The compounds demonstrate acceptor electron donor properties, making them suitable for use in combination with an electron donor material to create a heterojunction structure-type organic solar cell. The highest theoretical values for the open-circuit voltage (V-oc), fill factor (FF) and power conversion efficiency (PCE) were obtained for the ZnTPc-tetracene system.
We investigate the double perovskite compound Ba2NiUO6 and its electronic, magnetic, elastic, thermodynamic, and thermoelectric characteristics. Specifically our research demonstrates that Ba2NiUO6 crystallizes in a stable cubic structure ( Fm - 3̅m,. a = 8.292 Å) and functions as a half-semiconductor with a direct band gap of 1.47 eV (spin-up) and an indirect band gap of 1.58 eV (spin-down). In addition the compound exhibits a total magnetic moment of 2 µB, primarily from Ni 3d orbitals, while phonon dispersion analysis confirms the dynamical stability with minimal imaginary frequencies. Moreover the elastic constants indicate that the material is mechanically stable and maintains a well-balanced ductile–brittle characteristic. The thermoelectric investigations further demonstrate optimal performance at low temperatures, achieving ZT = 1 in the spin-down channel. Furthermore, thermodynamic properties, including a high Debye temperature (521 K) and favorable heat capacities, underscore its suitability for practical applications. Hence, Ba2NiUO6 is identified in this work as a multifunctional material that enables new applications in spintronic devices, energy conversion, and sustainable technology.
