An Optimal Choice for Polak‐Ribière‐Polyak Conjugate Gradient Algorithm Based on Barzilai‐Borwein Approach for Large‐Scale Optimization Problems with Application

ABSTRACT This paper introduces a modified Polak‐Ribière‐Polyak Nonlinear (PRP) conjugate gradient algorithm, incorporating an optimal choice for the PRP parameter, guided by the Barzilai‐Borwein strategy, to enhance convergence behavior. This optimal parameter choice strengthens the algorithm's global convergence properties under mild assumptions on the objective function. Comprehensive numerical experiments on standard optimization benchmarks and image restoration tasks demonstrate that the proposed method consistently outperforms several established algorithms in both convergence efficiency and solution quality.

Pair‐Feeding Study Designs Can Create Biases and Inflate Type I Error Rates: A Simulation Study

ABSTRACT Objective Pair‐feeding is a study design element where one group's food intake is provided to another group to assess whether a treatment effect is independent of food intake. Investigators often assume equivalent food intake across experimental conditions and exclude it from the statistical analysis. However, the impact of this practice on type I error (T1Er) rates has not been quantified. Methods We conducted a Monte Carlo simulation in which animals were assigned baseline weights and food intakes, then randomized to non‐pair‐fed or pair‐fed groups. Daily food intake for both groups was initially drawn from the baseline food intake distribution. For pair‐fed animals, food intake was truncated if it exceeded the previous day's intake of the matched non‐pair‐fed animal (individual pair‐feeding) or the group's average (group pair‐feeding). Weight changes were calculated as a function of food intake, and final weight change was analyzed with and without adjusting for mean food intake. Results Both individual and group pair‐feeding inflated T1Er rates ranging from 0.12 to 0.71 in unadjusted models. However, adjustment for food intake reduced error rates to around 0.05. Conclusions Under some circumstances, pair‐feeding designs can inflate T1Er rates. Investigators can mitigate this inflation by adjusting the analyses for food intake.

Hybrid Gradient Boosting Decision Tree to Accurately Compute Polyethylene Glycol Polymer Density

ABSTRACT Accurate prediction of polyethylene glycol (PEG) density is critical for its growing use as an eco‐friendly solvent in chemical separations and industrial processes, yet experimental measurements are time‐intensive and costly. This study addresses the challenge by developing a hybrid gradient boosting decision tree (GBDT) machine learning model to predict PEG density with high precision. The model's hyperparameters were optimized using four evolutionary algorithms including evolutionary strategies (ES), Bayesian probability improvement (BPI), batch Bayesian optimization (BBO), and self‐adaptive differential evolution (SADE) on a dataset of 293 points compiled from existing literature, with K ‐fold cross‐validation applied to prevent overfitting. Model performance was assessed via optimization runtime and metrics including R ‐squared ( R 2 ), mean squared error (MSE), and average absolute relative error percentage (AARE%). Key findings indicate that temperature has the strongest influence on PEG density (relevance factor: −0.87), followed by weaker correlations with pressure (0.39) and molecular weight (−0.17). The ES algorithm achieved the highest accuracy ( R 2 : 0.996, MSE: 1.149, AARE%: 0.078% on the test dataset), closely followed by BPI ( R 2 : 0.994, MSE: 1.663, AARE%: 0.092%), while SADE performed least effectively ( R 2 : 0.989, MSE: 1.939, AARE%: 0.091%) with the longest runtime (~2000 s). Sensitivity and SHAP analyses confirmed temperature's dominant role. These hybrid models offer a novel, computationally efficient alternative to experimental methods, advancing predictive modeling for PEG's physicochemical properties by integrating evolutionary optimization with GBDT, achieving superior accuracy compared to prior approaches.

Cost‐Effective Chitosan‐Cellulose Acetate Floatable Beads Embedded With Bentonite for Oil Spills Clean‐Up

ABSTRACT A novel chitosan/cellulose acetate‐bentonite composites (CS/CA@BTX) was successfully developed as an efficient and environmentally friendly adsorbent for oil spill removal from aqueous environments. The composites were synthesized with BT contents of 7.69 and 14.29 w/w% and thoroughly characterized using FTIR, TGA, DSC, XRD, SEM, and BET to evaluate their structural, thermal, and surface properties. Notably, the CS/CA@BT2 composite (~14.29 w/w% BT) exhibited the highest oil adsorption capacity of 434.8 mg/g, demonstrating superior performance compared to unmodified CS/CA and lower‐BT composite (CS/CA@BT1) under optimal conditions. The incorporation of BT into the CS/CA matrix enhanced surface area, porosity, and hydrophobicity, resulting in improved oil sorption performance. The effects of key operational parameters, including adsorption contact time, oil concentration, adsorbent dosage, solution pH, salinity, and agitation speed, were systematically investigated, with optimal adsorption achieved at pH 8. Adsorption kinetics followed the pseudo‐second‐order model, indicating a dominant chemisorption mechanism, while equilibrium data were well described by both Langmuir and Freundlich isotherms, confirming the coexistence of monolayer and heterogeneous multilayer adsorption. Thermodynamic studies revealed that the adsorption process was spontaneous, favorable, and exothermic, with decreased randomness at the solid–solution interface. This study highlights the synergistic integration of natural polymers and BT to produce a low‐cost, biodegradable, and high‐performance oil adsorbent suitable for real‐world environmental remediation applications.

Prenatal and Postmortem Characterization of FGFR2 ‐Related Fetal Craniosynostosis: Emphasizing Rare and Atypical Anomalies

ABSTRACT Objective Craniosynostosis (CS) is the second most common craniofacial birth defect after orofacial clefts. Genetic counseling is essential for reproductive planning in affected families. Methods Nine fetal CS cases—six Apert syndrome (AS) and three Pfeiffer syndrome (PS)—with established genetic causes were retrospectively analyzed for clinical, radiological, and molecular features. Results Mean gestational age at first examination was 26.2 weeks. Four AS and two PS cases were diagnosed during the prenatal stage by ultrasonography (USG), whereas two AS and one PS cases were identified during postmortem. Common prenatal findings included polyhydramnios, high flat forehead, and syndactyly. Two of the three cases diagnosed at the postmortem stage had multiple congenital anomalies (MCA), while in the third, CS was suspected due to frontal bossing and proptosis despite the absence of classic signs. All cases carried pathogenic FGFR2 variants. Conclusions Proptosis, frontal bossing, and trigonocephaly are key prenatal indicators of CS, but their absence—especially with systemic anomalies—can challenge diagnosis. In cases with MCA, CS should be suspected even if classic signs are absent, particularly when syndactyly accompanies other complex abnormalities. Postmortem evaluation and molecular genetic testing are essential for definitive diagnosis, especially when clinical features are ambiguous.

Integrated Management of Striga hermonthica in Sorghum Using Glomus mosseae , Bacillus megaterium , and Phosphorus

ABSTRACT The root parasitic weed Striga hermonthica , a member of the Orobanchaceae family, is a major constraint to cereal production in sub‐Saharan Africa. Its germination is triggered by host‐derived stimulants, which are upregulated under phosphorus (P) and nitrogen deficiencies. This study evaluated the effects of the arbuscular mycorrhizal fungus Glomus mosseae , the phosphorus‐solubilizing bacterium Bacillus megaterium var. phosphaticum (BMP), and inorganic phosphorus (P 2 O 5 ), applied individually and in combination, on S. hermonthica incidence and sorghum ( Sorghum bicolor ) growth. Uncontrolled S. hermonthica parasitism reduced sorghum height by 48%–54% and shoot biomass by 71%. G. mosseae alone reduced S. hermonthica emergence and biomass by 87%–100% and 93%, respectively, while increasing sorghum height by 89%–115% and shoot biomass by 351%. The combination of G. mosseae with BMP increased sorghum height by 116%–139% and shoot biomass by 314%. BMP alone reduced S. hermonthica emergence and biomass by 57%–65% and 68%, respectively, and phosphorus alone reduced S. hermonthica emergence and biomass by 29%–42% and 51%, respectively. The combinations of G. mosseae with BMP, G. mosseae with phosphorus, and G. mosseae with BMP and phosphorus achieved reductions in S. hermonthica emergence of 93%–100%, 82%–100%, and 87%–100%, and reductions in biomass of 93%, 87%, and 65%, respectively. Phosphorus suppressed arbuscular mycorrhizal fungus colonization, while BMP had no significant effect. These findings highlight the potential of G. mosseae and Bacillus megaterium , individually and in combination, as biocontrol agents for reducing S. hermonthica and improving sorghum growth in low‐fertility soils.

Evaluating the Effects of Mechanical Recycling on Molecular Architecture and Functional Performance in Polyethylene Films

ABSTRACT Recycling polyethylene (PE) remains challenging due to its environmental persistence and property degradation during reprocessing. This study examines how mechanical recycling can enhance gas and moisture barrier performance in PE blown films through structural modifications in the amorphous phase. Unimodal and bimodal PE resins were recycled via blown film extrusion, simulating industrial packaging conditions. Comprehensive characterization, including gel permeation chromatography, rheology, birefringence, and gas transmission analysis, revealed that recycled unimodal PE exhibited increased z‐average molecular weight and long‐chain branching, attributed to antioxidant depletion. These changes were associated with enhanced melt elasticity and amorphous phase orientation, resulting in a 23% lower water vapor transmission rate (WVTR) and a 16% lower oxygen transmission rate (OTR), despite minimal changes in crystallinity. In contrast, bimodal PE showed negligible structural or functional changes. These findings provide additional insight into the structure–property relationship for improving barrier properties in recycled PE, reflecting the combined effects of processing‐induced orientation and molecular changes in the amorphous phase. This suggests a design strategy for molecular architectures that support high‐performance reuse in circular polymer systems.

Molecularly Grafted MWCNT ‐ g ‐ PCL Networks: Unveiling Structural Synergy in PEG / PANI Nanocomposite Films

ABSTRACT Polymer nanocomposites that combine biodegradable, biocompatible matrices with conductive fillers are increasingly important for advanced flexible electronics and biomedical applications. However, conventional binary polymer systems often face trade‐offs in mechanical strength, thermal stability, and electrical functionality. To address this challenge, we developed a novel ternary nanocomposite by grafting polycaprolactone (PCL) onto hydroxyl‐functionalized multi‐walled carbon nanotubes (MWCNT–OH) via ring‐opening polymerization, then blending with polyethylene glycol (PEG) and polyaniline (PANI). The resulting MWCNT‐ g ‐PCL/PEG/PANI films, containing 1–10 wt% PANI, integrate biodegradability with tunable conductivity. Structural characterization (FTIR, XRD) confirms successful PANI incorporation without disrupting the semicrystalline PCL/PEG matrix. Thermal analysis indicates improved stability: the initial degradation temperature rose from ~200°C in the binary blend to ~240°C with 10 wt% PANI, accompanied by higher char residue. A slight increase in melting point (71°C to 73°C) at the highest PANI loading suggests enhanced crystallite stability. Dielectric spectroscopy revealed that the base blend's dielectric constant ( ε ′ ~3.9 at 10 Hz) initially decreases with 1%–4% PANI, then rebounds at 10% PANI (approaching the pristine value) due to the formation of conductive networks at a percolation threshold. The dielectric loss factor ( ε ″) peaked at intermediate PANI content but dropped at 10% PANI, and AC conductivity reached ~10 −5  S/cm at high frequency—an order‐of‐magnitude improvement. In conclusion, transitioning from binary to ternary blends yields a multifunctional composite with enhanced thermal endurance and tailorable electrical properties, all achieved without compromising the polymer's crystallinity, highlighting its potential for high‐performance, sustainable polymer‐based electronics, sensors, and biocompatible coatings.

Shedding Light on the Reaction Mechanism of the Catalytic Aza‐Wittig Reaction of 2‐Methylbenzoxazole: A Bonding Evolution Theory Analysis

ABSTRACT Density functional theory (DFT) with the ωB97X‐D exchange‐correlation functional and the 6‐311G(d,p) basis set together with the Bonding Evolution Theory (BET) have been enacted to unravel the mechanism of the catalytic aza‐Wittig reaction leading to the formation of 2‐methylbenzoxazole 3 . The exploitation of the potential energy surface has shown that this reaction takes place following two main Channels, a and b , where favorable Channel a leads to the targeted product and takes place following four steps. A panoply of computational chemistry tools has been employed, leading to comprehensive and consistent results and interpretations: (i) BET analysis has highlighted the successive formation and breaking of chemical bonds leading to the synthesis of 3 and the liberation of a carbon dioxide molecule from the attack of phosphine oxide on the aryl isocyanate; (ii) moreover, BET has revealed that the synthesis of 3 takes place in four steps, with asynchronous transition states; (iii) characterized by large electron density transfers (larger than for the synthesis of the parent 2‐methylbenzothiazole, owing to the larger electronegativity of the O vs. S atoms); (iv) the relative energies of the transition state and intermediate isomers have been substantiated by carrying out a NonCovalent Interaction (NCI) analysis, pointing out the role of specific H‐bonds and π‐π interactions; and (v) the key elements of this NCI analysis have further corroborated the results of the Distortion Interaction/Activation Strain (DIAS) approach.

Pediatric Behçet's Disease With Pulmonary Embolism, Pulmonary Artery Aneurysm and Multisite Thrombosis