ABSTRACT Halide double perovskites based on non‐toxic elements are promising materials for energy conversion and optoelectronic applications. Here, we systematically investigate the structural, mechanical, electronic, optical, and thermoelectric properties of lead‐free Cs 2 KXCl 6 (X = Tl, As) using first‐principles calculations within the FP‐LAPW framework as implemented in the WIEN2k code. Structural stability is confirmed by Goldschmidt tolerance factors of 0.85 (Cs 2 KTlCl 6 ) and 0.87 (Cs 2 KAsCl 6 ), negative formation enthalpies of −1.89 and −2.41 eV, and phonon dispersion curves free of imaginary frequencies. Mechanical stability is verified through the Born stability criteria. The modified Becke–Johnson (mBJ) potential yields direct bandgaps of 3.43 eV for Cs 2 KTlCl 6 and 4.10 eV for Cs 2 KAsCl 6 , correcting the underestimation of the generalized gradient approximation (GGA) (2.14 and 3.36 eV). Optical analysis reveals strong ultraviolet absorption peaks at 5.61 and 8.82 eV, respectively, with low static reflectivity of 0.06 and 0.08, making these compounds excellent candidates for UV optoelectronic devices. Thermoelectric calculations yield peak ZT values of 0.75 at 100 K for Cs 2 KTlCl 6 and 0.77 at 200 K for Cs 2 KAsCl 6 , while positive Seebeck coefficients indicate p‐type conduction. These findings demonstrate that Cs 2 KXCl6 (X = Tl, As) are stable, lead‐free semiconductors with potential applications in ultraviolet optoelectronics and thermoelectric energy harvesting.
ABSTRACT Quantifying pore architecture in rocks is essential for understanding storage, transport, mechanical weakening, and reservoir quality. However, conventional porosity measurements reduce complex pore networks to a single scalar quantity. Here, we introduce a two‐dimensional Monge–Ellipse descriptor that combines pore fraction, pore abundance, pore‐size statistics, elliptical anisotropy, boundary morphology, and local inter‐pore organization into an interpretable morphological signature. The method adapts Monge's classical theorem by representing each pore through a second‐moment ellipse and computing direction‐dependent external homothetic centers for local pore triplets defined by Delaunay triangulation. The resulting Monge–Ellipse score measures departures from ideal homothetic organization and complements conventional shape descriptors. Applied to three segmented carbonate thin‐section images, the descriptor separates a low‐porosity, fragmented system; an intermediate‐porosity system with the strongest local Monge–Ellipse disorder; and a high‐porosity system dominated by larger connected pore regions. The most informative contrasts arise from upper‐tail statistics, particularly the 90th percentiles () of pore size, major axis, and Monge–Ellipse score, rather than from porosity or median shape alone. These results establish Monge‐inspired geometry as a physically interpretable route for transforming segmented rock images into feature vectors for quantitative petrography, image‐based rock typing, and machine‐learning studies of pore morphology.
ABSTRACT The advent of multidrug‐resistant Salmonella enterica serovar Typhi ( S . Typhi) continues to undermine therapeutic management of typhoid fever, rendering it a formidable challenge to global healthcare systems. Mutations, particularly S80I and E84K, in quinoline resistance determining region (QRDR) of parC gene, has been extensively reported to reduce fluoroquinolone susceptibility. Therefore, the present study aims to evaluate the potential of marine seaweed compounds in targeting the mutated ParC protein. A comprehensive in silico approach was employed to screen 1077 seaweed metabolites. Among them, 29 compounds presented desirable pharmacokinetic, pharmacodynamic, and toxicity profiles. Molecular docking results identified two lead candidates, M1 (CID: 11300891) and M5 (CID: 434036), exhibiting comparable predicted binding affinity with scores ranging from −6.9 kcal/mol to −7.2 kcal/mol than ciprofloxacin (∼−6.7 kcal/mol). Molecular dynamics (MD) simulation analysis (replicate) further validates their binding stability with an average RMSD value of ∼0.66 nm. Additionally, MM‐GBSA binding free energy calculations supported these interactions with a favorable ΔG BIND value (∼−25 kcal/mol). DFT analysis further indicated a favorable chemical reactivity profile and electronic properties of the lead metabolites for stable interactions. The findings of this study support the feasibility of leveraging seaweed metabolites (M1 and M5) as prospective therapeutic entities for targeting ParC mutations in resistant S . Typhi.
ABSTRACT This study presents a numerical simulation and multi‐objective optimization framework to enhance the static and dynamic characteristics of a pilot‐operated electro‐hydraulic proportional relief valve (PORV). To overcome the accuracy limitations of traditional empirical formulas under variable‐structure scenarios, a comprehensive mathematical model is developed. Computational Fluid Dynamics (CFD) simulations are utilized to characterize flow rate and flow force variations accurately. Subsequently, a high‐fidelity, parameterized three‐dimensional (3D) surrogate model is established using pressure differential, spool displacement, and half‐cone angle as inputs. Based on this, an integrated optimization approach is proposed: the Non‐dominated Sorting Genetic Algorithm II (NSGA‐II) optimizes key structural parameters (half‐cone angles and damping orifice diameters), while the entropy‐weighted Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) evaluates the Pareto‐optimal solutions to determine the optimal parameter set. Experimental validation demonstrates significant performance improvements in the optimized valve: the cracking pressure ratio increases by 3.25%, pressure regulation deviation decreases by 35.07%, settling time is reduced by 43.09%, and pressure overshoot is suppressed by 70.97%. This high‐fidelity modeling and optimization methodology provides a reliable, generalizable design framework for advanced hydraulic proportional valves.
ABSTRACT The structural, electronic, and charge storage properties of N, S, and N─S co‐doped graphene are systematically investigated using first‐principles density functional theory (DFT). Electronic structure analysis, including density of states (DOS) and band structure, reveals significant Fermi level modulation and enhanced charge delocalization induced by defect states. Notably, doping drives the system toward metallic behavior, characterized by bands crossing the Fermi level, with the strongest effect observed for S1 and S2 configurations. Among the co‐doped configurations, the S1 site exhibits the quantum capacitance (∼109 µF cm − 2 ), followed by S2 (∼95 µF cm − 2 ) and the ortho configuration (∼82.5 µF cm − 2 ), indicating site‐dependent electrochemical performance. Formation energy calculations show that N doping (0.167 eV/atom) is energetically more favorable than S doping (0.268 eV/atom), while N─S co‐doped systems show moderately higher formation energies, suggesting slightly reduced but still feasible stability. Further, pyridinic N─S co‐doped graphene exhibited configuration‐dependent electronic and charge‐storage properties, where the 1N1S_Pyridinic_GR configuration showed the highest quantum capacitance of ∼120 µF cm − 2 at ∼−0.1 V, while 1N_Pyridinic_1S_GR and 1V1S_N_GR reached ∼102 and ∼48 µF cm − 2 , respectively, highlighting its potential for high‐performance supercapacitor electrodes.
