Search Results (5,598)

Ensuring software quality during development requires effective regression testing. However, test suites in open-source libraries often grow large, redundant, and difficult to maintain. Most traditional test suite optimization methods treat test cases as atomic units, without analyzing the utility of individual instructions. This paper presents an intelligent method for test case synthesis using a Q-learning agent. The agent learns to construct compact test cases by interacting with an execution environment and receives rewards based on branch coverage improvements and simultaneous reductions in test case length. The training process includes a pretraining phase that transfers knowledge from the original test suite, followed by adaptive learning episodes on individual test cases. As a result, the method requires no formal documentation or API specifications and uses only execution traces of the original test cases. An explicit synthesis algorithm constructs new test cases by selecting API calls from a learned policy encoded in a Q-table. Experiments were conducted on two open-source C++ libraries of differing API complexity and original test suite size. The results show that the proposed method can reach up to 67% test suite reduction while preserving branch coverage, confirming its effectiveness for regression test suite minimization in resource-constrained or specification-limited environments. Full article

Zinc (Zn)-based batteries have attracted significant interest for applications ranging from electric bikes to grid storage because of its advantageous properties like high abundance, non-toxicity and low-cost. Zn offers a high theoretical capacity of two electrons per atom, resulting in 820 mAh/g, making it a promising anode material for the development of highly energy dense batteries. However, the advancement of Zn-based battery systems is hindered by the limited availability of cathode materials that simultaneously offer high theoretical capacity, long-term cycling stability, and affordability. In this work, we present a new mixed material cathode system, comprising of a mixture of manganese dioxide (MnO₂) and copper oxide (Cu₂O) as active materials, that delivers a high theoretical capacity of ~280 mAh/g (MnO₂ + Cu₂O active material) (based on the combined mass of MnO₂ and Cu₂O) and supports stable cycling for >200 cycles at 1C. We further demonstrate the scalability of this novel cathode system by increasing the electrode size and capacity, highlighting its potential for practical and commercial applications. Full article

Fused and spiro nitrogen-containing heterocycles play an important role as structural motifs in numerous biologically active natural products and pharmaceuticals. The review summarizes various approaches to the synthesis of three-, four-, five-, and six-membered fused and spiro heterocycles with one or two nitrogen atoms. The assembling of the titled compounds via cycloaddition, oxidative cyclization, intramolecular ring closure, and insertion of sextet intermediates—carbenes and nitrenes—is examined on a vast number of examples. Many of the reactions proceed with high regio-, stereo-, or diastereoselectivity and in excellent, up to quantitative, yield, which is of principal importance for the synthesis of chiral drug-like compounds. For most unusual and hardly predictable transformations, the mechanisms are given or referred to. Full article

Extracellular vesicles (EVs), nanoscale membrane-enclosed particles, are natural carriers of proteins and nucleic acids. Microalgae are widely used as a source of bioactive substances in the food and cosmetic industries and definitely have a potential to be used as the producers of EVs for biomedical applications. In this study, the extracellular vesicles isolated from the culture medium of two unicellular microalgae, Chlamydomonas reinhardtii (Chlamy-EVs) and Parachlorella kessleri (Chlore-EVs), were characterized by atomic force microscopy (AFM), cryo-electronic microscopy (cryo-EM), and nanoparticle tracking analysis (NTA). The biocompatibility with human cells in vitro (HEK-293T, DF-2 and A172) and biodistribution in mouse organs and tissues in vivo were tested for both microalgal EVs. An exogenous therapeutic protein, human heat shock protein 70 (HSP70), was successfully loaded to Chlamy- and Chlore-EVs, and its efficient delivery to human glioma and colon carcinoma cell lines has been confirmed. Additionally, in order to search for potential therapeutic biomolecules within the EVs, their proteomes have been characterized. A total of 105 proteins were identified for Chlamy-EVs and 33 for Chlore-EVs. The presence of superoxide dismutase and catalase in the Chlamy-EV constituents allows for considering them as antioxidant agents. The effective delivery of exogenous cargo to human cells and the possibility of the particle yield optimization by varying the microalgae growth conditions make them favorable producers of EVs for biotechnology and biomedical application. Full article

Graphene, a remarkable two-dimensional material, enhances the mechanical properties of high-entropy alloys as a reinforcing phase. This study investigated the influence of vacancy defects in graphene on the strengthening effect of FeNiCrCoCu high-entropy alloy through molecular dynamics simulations. The findings reveal that vacancy defects diminish graphene’s strength, resulting in its premature failure. In tensile tests, graphene with defects lowers the yield stress of the composite, yet it retains the ability to impede dislocations. Conversely, graphene exhibits a more pronounced strengthening effect during compression. Specifically, when the deletion of C atoms is less than 1%, the impact is negligible; between 1% and 6%, the strengthening effect diminishes; and when it surpasses 6%, the strengthening effect virtually ceases to exist. This research offers a theoretical foundation for optimizing graphene-reinforced composites. Full article

Constructing heterojunctions can combine the superior performance of different two-dimensional (2D) materials and eliminate the drawbacks of a single material, and modulating heterojunctions can enhance the capability and extend the application field. Here, we investigate the physical properties of the heterojunctions formed by the contact of different atom planes of Janus MoSSe (JMoSSe) and graphene (Gr), and regulate the Schottky barrier of the Gr/JMoSSe heterojunction by the number of layers and the electric field. Due to the difference in atomic electronegativity and surface work function (WF), the Gr/JSMoSe heterojunction formed by the contact of S atoms with Gr exhibits an n-type Schottky barrier, whereas the Gr/JSeMoS heterojunction formed by the contact of the Se atoms with Gr reveals a p-type Schottky barrier. Increasing the number of layers of JMoSSe allows the Gr/JMoSSe heterojunction to achieve the transition from Schottky contact to Ohmic contact. Moreover, under the control of an external electric field, the Gr/JMoSSe heterojunction can realize the transition among n-type Schottky barrier, p-type Schottky barrier, and Ohmic contact. The physical mechanism of the layer number and electric field modulation effect is analyzed in detail by the change in the interface electron charge transfer. Our results will contribute to the design and application of nanoelectronics and optoelectronic devices based on Gr/JMoSSe heterojunctions in the future. Full article

Application of organic ligand 2-(3-ethyl-pyrazin-2-yl)quinoline-4-carboxylate with N/O donor atoms enabled solvothermal synthesis of a 2D Cu(II) coordination polymer, {Cu(L)BF₄}_n (L = deprotonated 2-(3-ethyl-pyrazin-2-yl)quinoline-4-carboxylate). Both the ligand and its coordination polymer have been characterized. The condensed ring system of the applied ligand promotes the formation of coordination polymers rather than mononuclear species. The obtained 2D coordination polymer is photoluminescent with bathochromic/hypsochromic shifts in ligand absorption bands leading to a single absorption band at 465 nm. Density Functional Theory was employed to provide a theoretical description of the possible conformational changes within the ligand, with emphasis on the difference between the ligand conformation in its hydrochloride salt and in the polymer. Two models of polymer fragments were constructed to describe the electronic structure and non-covalent interactions. The Quantum Theory of Atoms in Molecules (QTAIM) was applied for this purpose. Using the obtained results, we were able to develop potential energy profiles for various conformations of the ligand. For the set of the studied systems, we detected non-covalent interactions, which are responsible for the spatial conformation. Concerning the models of polymers, electron spin density distribution has been visualized and discussed. Full article

Atomic force microscopy (AFM)-based nanoindentation enables investigation of the mechanical response of biological materials at a subcellular scale. However, quantitative estimates of mechanical parameters such as the elastic modulus (E) remain unreliable because the influence of sample roughness on E measurements at the nanoscale is still poorly understood. This study re-examines the interpretation of roughness from a more rigorous perspective and validates an experimental methodology to extract roughness at each nanoindentation site—i.e., the local roughness γ_s—with which the corresponding E value can be accurately correlated. Cortical regions of a murine tibia cross-section, characterized by complex nanoscale morphology, were selected as a testbed. Eighty non-overlapping nanoindentations were performed using two different AFM tips, maintaining a maximum penetration depth of 10 nm for each measurement. Our results show a slight decreasing trend of E versus γ_s (Spearman’s rank correlation coefficient ρ = −0.27187). A total of 90% of the E values are reliable when γ_s < 10 nm (coefficient of determination R² > 0.90), although low γ_s values are associated with significant dispersion around E (γ_s = 0) = E₀ = 1.18 GPa, with variations exceeding 50%. These findings are consistent with a qualitative tip-to-sample contact model that accounts for the pronounced roughness heterogeneity typical of bone topography at the nanoscale. Full article

Hexagonal boron nitride (hBN) is a layered material with a wide variety of excellent properties for emergent applications in quantum photonics using atomically thin materials. For example, it hosts single-photon emitters that operate up to room-temperature, it can be exploited for atomically flat tunnel barriers, and it can be used to form high finesse photonic nanocavities. Moreover, it is an ideal encapsulating dielectric for two-dimensional (2D) materials and heterostructures, with highly beneficial effects on their electronic and optical properties. Depending on the use case, the thickness of hBN is a critical parameter and needs to be carefully controlled from the monolayer to hundreds of layers. This calls for quick and non-invasive methods to unambiguously identify the thickness of exfoliated flakes. Here, we show that the apparent color of hBN flakes on different SiO₂/Si substrates can be made to be highly indicative of the flake thickness, providing a simple method to infer the hBN thickness. Using experimental determination of the colour of hBN flakes and calculating the optical contrast, we derived the optimal substrates for the most reliable hBN thickness identification for flakes with thickness ranging from a few layers towards bulk-like hBN. Our results offer a practical guide for the determination of hBN flake thickness for widespread applications using 2D materials and heterostructures. Full article

The solvatochromic properties of 48 solvents of three benzo-[f]-quinolinium methylids (BfQs) were analyzed within the theories of the variational model and Abe’s model of the liquid. The electro-optical properties of BfQs in the first excited state were determined based on the charge transfer process that occurs from the ylid carbon to the nitrogen atom. The dipole moments and the polarizabilities in the first excited state were calculated according to the two models. The quantum chemical calculations helped in understanding the relationship between the molecular structure and absorption properties of the ground state. It is concluded that several key parameters modulate the strength of the charge transfer and they work in synergy, and the most important are as follows: (i) isomerism around the single polar bond, and (ii) the properties of the solvent. The link between geometrical conformation and the zwitterionic character make the studied BfQs very sensitive chromophores for sensors and optical switching devices. Full article

The presence of lead (Pb) and cadmium (Cd) can have considerable effects on the environment and on humans. The present study examines their levels in two lakes with different trophic levels located in northwestern Poland; their concentrations were determined in water and the bottom sediments, in common reed and in the organs of pike, bream and roach. The work also evaluates Pb and Cd bioavailability in bottom sediments, their potential for biomagnification, their bioaccumulation in the food chain and risk to human consumers. Metal concentrations were determined by graphite furnace atomic absorption spectrometry (GFAAS). The geochemical fractions of the metals were isolated by sequential extraction. Both Pb and Cd demonstrated low bioavailability, with the carbonate fraction playing a key role in their bioconversion. The concentrations of Pb and Cd in some organs and tissue types of fish and reeds correlated with their levels in water and sediments. No biomagnification was observed between the studied fish species. Calculations based on BMDL, TWI and THQ concentrations found Pb and Cd levels in the edible parts of fish to be within permissible limits and not to pose any threat to consumer health. Full article

With the rapid growth of energy demand, the development of efficient energy-conversion technologies (e.g., water splitting, fuel cells, metal-air batteries, etc.) becomes an important way to circumvent the problems of fossil fuel depletion and environmental pollution, which motivates the pursuit of high-performance electrocatalysts with controllable compositions and morphologies. Among them, two-dimensional (2D) Pt-group metallic electrocatalysts show a series of distinctive architectural merits, including a high surface-to-volume ratio, numerous unsaturated metal atoms, an ameliorative electronic structure, and abundant electron/ion transfers channels, thus holding great potential in realizing good selectivity, rapid kinetics, and high efficiency for various energy-conversion devices. Considering that great progress on this topic has been made in recent years, here we present a panoramic review of recent advancements in 2D Pt-group metallic nanocrystals, which covers diverse synthetic methods, structural analysis, and their applications as electrode catalysts for various energy-conversion technologies. At the end, the paper also outlines the research challenges and future opportunities in this emerging area. Full article

In order to design new materials at atomic-length scales, there is a need to connect the fractal nature of fracture surfaces at the atomic scale using quantum mechanics modeling with that of the experimental data of fracture surfaces at macroscopic-length scales. We use a semi-empirical quantum mechanics simulation of fracture in amorphous silica to calculate a parameter identified as a critical characteristic length, $a_0$, which has been experimentally derived from the fractal nature of fracture for many materials that fail in a brittle matter. To our knowledge, there are no known simulation models other than our related research that use the fractal parameter $a_0$ to describe the fractal fracture of the fracture surface using quantum mechanical simulations. We provide evidence that $a_0$ can be calculated at both the atomic and macroscopic scale, making it a fundamental property of the structure and one of the elements of fractal fracture. We use a continuous random network model and reaction coordinate method to simulate fracture. We propose that fracture in amorphous silica occurs due to bond reconfiguration resulting in increased strain volume at the crack tip. We hypothesize two specific configurations leading to fracture from a four-fold ring reconfiguration to three-fold ring or (newly observed) five-fold ring configurations resulting in a change in volume. Finally, we define a reconfiguration fracture energy at the atomic level, which is approximately the value of the experimental fracture surface energy. Full article

The Ichubamba Yasepan wetlands, in the Andean páramos of Ecuador, suffer heavy metal contamination due to anthropogenic activities and volcanic ash from Sangay, impacting biodiversity and ecosystem services. This quasi-experimental study evaluated the bioaccumulation and tolerance of metals in high Andean species through stratified random sampling and linear transects in two altitudinal ranges. Concentrations of Cr, Pb, Hg, As, and Fe in water and the tissues of eight dominant plant species were analyzed using atomic absorption spectrophotometry, calculating bioaccumulation indices (BAIs) and applying principal component analysis (PCA), clustering, and linear discriminant analysis (LDA). Twenty-five species from 14 families were identified, predominantly Poaceae and Cyperaceae, with Calamagrostis intermedia as the most relevant (IVI = 12.74). The water exceeded regulatory limits for As, Cr, Fe, and Pb, indicating severe contamination. Carex bonplandii showed a high BAI for Cr (47.8), Taraxacum officinale and Plantago australis for Pb, and Lachemilla orbiculata for Hg, while Fe was widely accumulated. The LDA highlighted differences based on As and Pb, suggesting physiological adaptations. Pollution threatens biodiversity and human health, but C. bonplandii and L. orbiculata have phytoremediation potential. Full article

Van der Waals (vdW) heterostructures, typically composed of two-dimensional (2D) atomic layers, have attracted significant attention over the past few decades. Their performance is closely dependent on their composition and interlayer interactions. In this study, we constructed four types of 2D hexagonal BP monolayer (h-BP)/borophosphene vdW heterostructures with different stacking orders: (i) B-B stacking, (ii) P-P stacking, (iii) moire-I, and (iv) moire-II. Their structural stability and their electronic and optical properties were explored by using first-principles calculations. The results show that h-BP/borophosphene heterostructures can maintain their configurations with good structural stability and minimal lattice mismatch. All vdW heterostructures exhibit semiconducting characteristics, and their band gaps are highly dependent on interlayer stacking orders. Due to the regular atomic arrangement and enhanced interlayer dipole interactions, the B-B stacking bilayer opens a relatively large band gap of 0.157 eV, while the moire-II bilayer exhibits a very small band gap of 0.045 eV because of its irregular atom arrangements. By calculating the complex dielectric function, optical absorption spectra of B-B and P-P stacking bilayers were discussed. This study suggests that h-BP/borophosphene heterostructures have desirable optical properties, broadening the potential applications of the constituent monolayers. Full article