First-principles calculations to investigate structural,electronic, optical,and transport properties of half-Heusler VFeZ (Z = N and P) compounds

This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half-Heusler compounds. The study employs the full-potential linearized augmented plane wave (FP-LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE-GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke-Johnson potential (TB-mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.     

Heterogeneous catalytic oxidation of chromotrope 2B with H2O2 and metal complexes supported on aluminum oxide hydroxide as catalyst

The heterogeneous catalytic oxidation of Chromotrope 2B (C2B) dye with H₂O₂ and the aluminum oxide hydroxide (AlOOH) modified with ammonia complexes of Cu^II, Co^II, Ni^II, and Cr^III (AlOOH/[Mⁿ⁺(amm)_m]) as catalysts were studied. The AlOOH/[Cu^II(amm)₄] is the most efficient catalyst and therefore it was chosen as the potential catalyst for the oxidative degradation of C2B in an aqueous solution. The AlOOH/[Cu^II(amm)₄] was characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), and transmission electron microscopy (TEM), techniques. The rate of reaction was dependent on the type of the metal complex supported on the AlOOH, initial concentration of the dye and H₂O₂, catalyst dose, pH, the concentration of NaCl, and temperature. The catalytic activity of the AlOOH/[Mⁿ⁺(amm)_m] according to the kind of metal ion decreased in the order: Cu^II > Co^II > Cr^III > Ni^II. Other catalysts consisting of the AlOOH supported with Cu^II complexed with ethylenediamine, ethanolamine, 1,3 propanediamine, and 1,4 butanediamine, (AlOOH/[Cu^II(amine)_m]), were also investigated. The activity of the (AlOOH/[Cu^II(amine)_m]) as catalyst according to the type of ligand followed the order: 1,4 butanediamine > 1,3 propanediamine > ethanolamine > ethylenediamine > ammonia. The reaction rate increased with increasing the catalyst dose, concentration of H₂O_2, C2B, and NaCl, pH, and temperature. Since the reusability results for the AlOOH/[Cu^II(amm)₄] revealed good stability over seven cycles, it can thus be considered a promising and cost-effective catalyst for the removal of harmful dyes from wastewater.     

Fixed Point Theorem of {a,b,c} Contraction and Nonexpansive Type Mappings in Weakly Cauchy Normed Spaces

Let C be a closed convex weakly Cauchy subset of a normed space X. Then we define a new {a,b,c} type nonexpansive and {a,b,c} type contraction mapping T from C into C. These types of mappings will be denoted respectively by {a,b,c}-ntype and {a,b,c}-ctype. We proved the following： 1. If T is {a,b,c}-ntype mapping, then inf{ ｜｜ T（x）-x｜｜ ：x C C} =0, accordingly T has a unique fixed point. Moreover, any sequence {Xn}n∈NN in C with limn→∞｜｜T（xn） - Xn｜｜ = 0 has a subsequence strongly convergent to the unique fixed point of T. 2. If T is {a,b,c}-ctype mapping, then T has a unique fixed point. Moreover, for any x∈C the sequence of iterates {Tn （x）}n∈N has subsequence strongly convergent to the unique fixed point of T. This paper extends and generalizes some of the results given in [2,4, 7] and [13].     

A numerical approach for solving weakly singular partial integro‐differential equations via two‐dimensional‐orthonormal Bernstein polynomials with the convergence analysis

In this paper, we develop an efficient matrix method based on two‐dimensional orthonormal Bernstein polynomials (2D‐OBPs) to provide approximate solution of linear and nonlinear weakly singular partial integro‐differential equations (PIDEs). First, we approximate all functions involved in the considerable problem via 2D‐OBPs. Then, by using the operational matrices of integration, differentiation, and product, the solution of Volterra singular PIDEs is transformed to the solution of a linear or nonlinear system of algebraic equations which can be solved via some suitable numerical methods. With a small number of bases, we can find a reasonable approximate solution. Moreover, we establish some useful theorems for discussing convergence analysis and obtaining an error estimate associated with the proposed method. Finally, we solve some illustrative examples by employing the presented method to show the validity, efficiency, high accuracy, and applicability of the proposed technique.     

Fractional‐order orthogonal Bernstein polynomials for numerical solution of nonlinear fractional partial Volterra integro‐differential equations

In this paper, a new two‐dimensional fractional polynomials based on the orthonormal Bernstein polynomials has been introduced to provide an approximate solution of nonlinear fractional partial Volterra integro‐differential equations. For this aim, the fractional‐order orthogonal Bernstein polynomials (FOBPs) are constructed, and its operational matrices of integration, fractional‐order integration, and derivative in the Caputo sense and product operational matrix are derived. These operational matrices are utilized to reduce the under study problem to a nonlinear system of algebraic equations. Using the approximation of FOBPs, the convergence analysis and error estimate associated to the proposed problem have been investigated. Finally, several examples are included to clarify the validity, efficiency, and applicability of the proposed technique via FOBPs approximation.     

Optimizing capacity,pricing and location decisions on a congested network with balking

In this paper, we consider the problem of making simultaneous decisions on the location, service rate (capacity) and the price of providing service for facilities on a network. We assume that the demand for service from each node of the network follows a Poisson process. The demand is assumed to depend on both price and distance. All facilities are assumed to charge the same price and customers wishing to obtain service choose a facility according to a Multinomial Logit function. Upon arrival to a facility, customers may join the system after observing the number of people in the queue. Service time at each facility is assumed to be exponentially distributed. We first present several structural results. Then, we propose an algorithm to obtain the optimal service rate and an approximate optimal price at each facility. We also develop a heuristic algorithm to find the locations of the facilities based on the tabu search method. We demonstrate the efficiency of the algorithms numerically.     

The Design of 3D-Printed Polylactic Acid–Bioglass Composite Scaffold: A Potential Implant Material for Bone Tissue Engineering

Bio-based and patient-specific three-dimensional (3D) scaffolds can present next generation strategies for bone tissue engineering (BTE) to treat critical bone size defects. In the present study, a composite filament of poly lactic acid (PLA) and 45S5 bioglass (BG) were used to 3D print scaffolds intended for bone tissue regeneration. The thermally induced phase separation (TIPS) technique was used to produce composite spheres that were extruded into a continuous filament to 3D print a variety of composite scaffolds. These scaffolds were analyzed for their macro- and microstructures, mechanical properties, in vitro cytotoxicity and in vivo biocompatibility. The results show that the BG particles were homogeneously distributed within the PLA matrix and contributed to an 80% increase in the mechanical strength of the scaffolds. The in vitro cytotoxicity analysis of PLA-BG scaffolds using L929 mouse fibroblast cells confirmed their biocompatibility. During the in vivo studies, the population of the cells showed an elevated level of macrophages and active fibroblasts that are involved in collagen extracellular matrix synthesis. This study demonstrates successful processing of PLA-BG 3D-printed composite scaffolds and their potential as an implant material with a tunable pore structure and mechanical properties for regenerative bone tissue engineering.     

Automated and enhanced extraction of a small molecule-drug conjugate using an enzyme-inhibitor interaction based SPME tool followed by direct analysis by ESI-MS

We report a novel, fast, and automatic SPME-based method capable of extracting a small molecule-drug conjugate (SMDC) from biological matrices. Our method relies on the extraction of the drug conjugate followed by direct elution into an electrospray mass spectrometer (ESI-MS) source for qualitative and quantitative analysis. We designed a tool for extracting the targeting head of a recently synthesized SMDC, which includes acetazolamide (AAZ) as high-affinity ligand specific to carbonic anhydrase IX. Specificity of the extraction was achieved through systematic optimization. The design of the extraction tool is based on noncovalent and reversible interaction between AAZ and CAII that is immobilized on the SPME extraction phase. Using this approach, we showed a 330% rise in extracted AAZ signal intensity compared to a control, which was performed in the absence of CAII. A linear dynamic range from 1.2 to 25 μg/ml was found. The limits of detection (LOD) of extracted AAZ from phosphate-buffered saline (PBS) and human plasma were 0.4 and 1.2 μg/ml, respectively. This with a relative standard deviation of less than 14% (n = 40) covers the therapeutic range.

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Solid-phase extraction of Pb2+ ion from environmental samples onto L-AC-Ag-NP by flame atomic absorption spectrometry (FAAS)

The development of a solid-phase extraction (SPE) procedure for the pre-concentration of trace amounts of Pb²⁺ ion on 2-furan-2-yl-1-furan-2-ylmethyl-1H-benzoimidazole loaded on activated carbon modified with silver nanoparticles (L-AC-Ag-NP) was presented. The metal ion retained on the sorbent was quantitatively determined via complexation with the ligand. The complexed metal ion was efficiently eluted using 10 mL of 4 mol L^?1 sulphuric acid in 10 w/v% acetone. The influences of the analytical parameters, including pH, amounts of the ligand and the solid phase, eluent conditions and sample volume, on the recoveries of the metal ion were optimised. Using the optimised parameters, the linear response of the SPE method for Pb²⁺ ion were in the ranges of 0.2–160 µg L^?1, and the detection limit for Pb²⁺ ion was 0.034 µg L^?1. The proposed method exhibits a pre-concentration factor (PF) of 80 and an enhancement factor of 30 for Pb²⁺ ion. The presented results demonstrate the successful application of the proposed method for the determination of Pb²⁺ ion in some real samples with high recoveries (>93%) and reasonable relative standard deviation (RSD < 2%).     

Improving Vesicular Integrity and Antioxidant Activity of Novel Mixed Soy Lecithin-Based Liposomes Containing Squalene and Their Stability against UV Light

In order to improve the membrane lipophilicity and the affinity towards the environment of lipid bilayers, squalene (SQ) could be conjugated to phospholipids in the formation of liposomes. The effect of membrane composition and concentrations on the degradation of liposomes prepared via the extrusion method was investigated. Liposomes were prepared using a mixture of SQ, cholesterol (CH) and Tween80 (TW80). Based on the optimal conditions, liposome batches were prepared in the absence and presence of SQ. Their physicochemical and stability behavior were evaluated as a function of liposome constituent. From the optimization study, the liposomal formulation containing 5% (w/w) mixed soy lecithin (ML), 0.5% (w/w) SQ, 0.3% (w/w) CH and 0.75% (w/w) TW80 had optimal physicochemical properties and displayed a unilamellar structure. Liposome prepared using the optimal formulation had a low particle size (158.31 ± 2.96 nm) and acceptable %increase in the particle size (15.09% ± 3.76%) and %trolox equivalent antioxidant capacity (%TEAC) loss (35.69% ± 0.72%) against UV light treatment (280–320 nm) for 6 h. The interesting outcome of this research was the association of naturally occurring substance SQ for size reduction without the extra input of energy or mechanical procedures, and improvement of vesicle stability and antioxidant activity of ML-based liposome. This study also demonstrated that the presence of SQ in the membrane might increase the acyl chain dynamics and decrease the viscosity of the dispersion, thereby limiting long-term stability of the liposome.