Persistent organic pollutants in feathers of various terrestrial and aquatic bird species: Interspecies difference and source apportionment.

Feathers are regarded as important nondestructive biomonitoring tools for bird pollutants. However, external contamination of feathers by different pollutants in different bird species remains unclear. In the present study, the feathers of 16 bird species, including terrestrial, freshwater, and marine birds, were analyzed for persistent organic pollutants (POPs). Bird feathers from an abandoned e-waste recycling site had higher POP concentrations and were more correlated with the POP muscle concentrations than those from the less polluted areas. The significant and positive POP correlations between the feathers and muscles of different species indicate that feathers are a good indicator of inter-species and spatial pollution. For individual species, the most hydrophobic POPs in feathers, such as hepta- to deca-polybrominated diphenyl ethers, had higher proportions than in muscles and worse correlations with muscle POPs compared with other POPs. Results of the chemical mass balance (CMB) model revealed that the gaseous phase, internal pollution, and atmospheric particle phase were the main contributors to low-, medium-, and high-hydrophobicity POPs in feathers, respectively. Overall, this study provides a preliminary but meaningful framework for distinguishing between internal and external contamination in feathers and gives information concerning the fitness of feathers as POP indicators with specific physicochemical properties.

Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms.

An accurate semilocal kinetic energy density functional (KEDF) is crucial for reliable orbital-free density functional theory calculations. In our study, we assessed the performance of representative semilocal KEDFs using a more stringent indicator. Our findings highlight the superiority of the Perdew-Constantin (PC) functional in delivering energies close to the reference values. Upon analysis of the PC functional, we identified that enhancing its performance can be achieved through a more effective region selection regime. Experimenting with various region selection indicators, we discovered that the Laplacian-dependent reduced density gradient proves to be helpful. Subsequently, we empirically constructed an augmented variant of the PC functional, which not only yields energies close to the references but also, more importantly, demonstrates qualitative predictions for stable molecules and provides reasonable quantitative estimates for bond lengths in diatomic systems.

Understanding Defects in Perovskite Solar Cells through Computation: Current Knowledge and Future Challenge.

Lead halide perovskites with superior optoelectrical properties are emerging as a class of excellent materials for applications in solar cells and light-emitting devices. However, perovskite films often exhibit abundant intrinsic defects, which can limit the efficiency of perovskite-based optoelectronic devices by acting as carrier recombination centers. Thus, an understanding of defect chemistry in lead halide perovskites assumes a prominent role in further advancing the exploitation of perovskites, which, to a large extent, is performed by relying on first-principles calculations. However, the complex defect structure, strong anharmonicity, and soft lattice of lead halide perovskites pose challenges to defect studies. In this perspective, on the basis of briefly reviewing the current knowledge concerning computational studies on defects, this work concentrates on addressing the unsolved problems and proposing possible research directions in future. This perspective particularly emphasizes the indispensability of developing advanced approaches for deeply understanding the nature of defects and conducting data-driven defect research for designing reasonable strategies to further improve the performance of perovskite applications. Finally, this work highlights that theoretical studies should pay more attention to establishing close and clear links with experimental investigations to provide useful insights to the scientific and industrial communities.

Femtosecond Collisional Dissipation of Vibrating D_{2}

We explored the collision-induced vibrational decoherence of singly ionized D_{2} molecules inside a helium nanodroplet. By using the pump-probe reaction microscopy with few-cycle laser pulses, we captured in real time the collision-induced ultrafast dissipation of vibrational nuclear wave packet dynamics of D_{2}^{+} ion embedded in the droplet. Because of the strong coupling of excited molecular cations with the surrounding solvent, the vibrational coherence of D_{2}^{+} in the droplet interior only lasts for a few vibrational periods and completely collapses within 140 fs. The observed ultrafast coherence loss is distinct from that of isolated D_{2}^{+} in the gas phase, where the vibrational coherence persists for a long time with periodic quantum revivals. Our findings underscore the crucial role of ultrafast collisional dissipation in shaping the molecular decoherence and solvation dynamics during solution chemical reactions, particularly when the solute molecules are predominantly in ionic states.

High harmonic generation from Kagome lattice based on multi-band semiclassical trajectory method.

We develop a multi-band semiclassical trajectory (MBSCT) method for studying the high harmonic generation (HHG) from solids, which is fundamentally similar to the Boltzmann equation but describe the electron density distribution in a different way and can simulate the electron transitions between bands, thereby depicting a richer array of physical processes. Compared to other theoretical methods, such as the time-dependent Schrödinger equation, the semiconductor Bloch equation, and time-dependent density functional theory, our MBSCT method avoids issues like massive consumption of computational resources and the need for wave function phase correction. Moreover, we focus on Kagome-type materials to justify the MBSCT method and investigate the influence of flat band on HHG in strong laser fields. The simulated results show that the intensity of certain harmonic orders is suppressed by the flat band, implying harmonic spectroscopy as a potential all-optical approach for characterising nonequilibrium physics of flat-band quantum materials.

Methyltransferase-like 3 mediated RNA m6 A modifications in the reproductive system: Potentials for diagnosis and therapy.

Several studies have highlighted the functional indispensability of methyltransferase-like 3 (METTL3) in the reproductive system. However, a review that comprehensively interprets these studies and elucidates their relationships is lacking. Therefore, the present work aimed to review studies that have investigated the functions of METTL3 in the reproductive system (including spermatogenesis, follicle development, gametogenesis, reproductive cancer, asthenozoospermia and assisted reproduction failure). This review suggests that METTL3 functions not only essential for normal development, but also detrimental in the occurrence of disorders. In addition, promising applications of METTL3 as a diagnostic or prognostic biomarker and therapeutic target for reproductive disorders have been proposed. Collectively, this review provides comprehensive interpretations, novel insights, potential applications and future perspectives on the role of METTL3 in regulating the reproductive system, which may be a valuable reference for researchers and clinicians.

Diagnostic and therapeutic potentials of methyltransferase-like 3 in liver diseases.

Methyltransferase-like 3 (METTL3), a component of the RNA N6-methyladenosine (m6A) modification with a specific catalytic capacity, controls gene expression by actively regulating RNA splicing, nuclear export, stability, and translation, determines the fate of RNAs and assists in regulating biological processes. Studies conducted in recent decades have demonstrated the pivotal regulatory role of METTL3 in liver disorders, including hepatic lipid metabolism disorders, liver fibrosis, nonalcoholic steatohepatitis, and liver cancer. Although METTL3's roles in these diseases have been extensively investigated, the regulatory network of METTL3 and its potential applications remain unexplored. In this review, we provide a comprehensive overview of the roles and mechanisms of METTL3 implicated in these diseases, establish a regulatory network of METTL3, evaluate the potential for targeting METTL3 for diagnosis and treatment, and discuss avenues for future development and research. We found relatively upregulated expressions of METTL3 in these liver diseases, demonstrating its potential as a diagnostic biomarker and therapeutic target.

Sb-Doped Cs3 TbCl6 Nanocrystals for Highly Efficient Narrow-Band Green Emission and X-Ray Imaging.

Metal halide nanocrystals (NCs) with high photoluminescence quantum yield (PLQY) are desirable for lighting, display, and X-ray detection. Herein, the novel lanthanide-based halide NCs are committed to designing and optimizing the optical and scintillating properties, so as to unravel the PL origin, exciton dynamics, and optoelectronic applications. Sb-doped zero-dimensional (0D) Cs3 TbCl6 NCs exhibit a green emission with a narrow full width of half maximum of 8.6 nm, and the best PLQY of 48.1% is about three times higher than that of undoped NCs. Experiments and theoretical calculations indicate that 0D crystalline and electronic structures make the exciton highly localized on [TbCl6 ]3- octahedron, which boosts the Cl- -Tb3+ charge transfer process, thus resulting in bright Tb3+ emission. More importantly, the introduction of Sb3+ not only facilitates the photon absorption transition, but also builds an effective thermally boosting energy transfer channel assisted by [SbCl6 ]3- -induced self-trapped state, which is responsible for the PL enhancement. The high luminescence efficiency and negligible self-absorption of the Cs3 TbCl6 : Sb nanoscintillator enable a more sensitive X-ray detection response compared with undoped sample. The study opens a new perspective to deeply understand the excited state dynamics of metal halide NCs, which helps to design high-performance luminescent lanthanide-based nanomaterials.

Multi-pathway exposure assessment of organophosphate flame retardants in a southern Chinese population: Main route identification with compound-specificity.

In this study, we conducted comprehensive organophosphorus flame retardant (PFR) exposure assessments of both dietary and non-dietary pathways in a rural population in southern China. Skin wipes were collected from 30 volunteers. Indoor and outdoor air (gas and particles), dust in the houses of these volunteers, and foodstuffs consumed by these volunteers were simultaneously collected. The total PFR concentrations in dust, gas, and PM2.5 varied from 53.8 to 5.14 × 105 ng/g, 0.528 to 4.27 ng/m3, and 0.390 to 16.5 ng/m3, respectively. The forehead (median of 1.36 × 103 ng/m2) and hand (median of 920 ng/m2) exhibited relatively high PFR concentrations, followed by the forearm (median of 440 ng/m2) and upper arm (median of 230 ng/m2). The PFR concentrations in the food samples varied from 0.0700 to 10.9 ng/g wet weight in the order of egg > roast duck/goose and vegetable > pork > chicken > fish. Tris(1-chloro-isopropyl) phosphate (TCPP) was the main PFR in the non-diet samples, whereas the profiles of PFR individuals varied by food type. Among the multiple pathways investigated (inhalation, dermal exposure, dust ingestion, and food ingestion), dermal absorption and dust ingestion were the predominant pathways for tris(2-chloroethyl) phosphate (TCEP) and bisphenol A-bis(diphenyl phosphate) (BDP), respectively, whereas dietary exposure was the most important route for other chemicals.

Cross-sectional association between red blood cell distribution width and regional cerebral tissue oxygen saturation in preterm infants in the first 14 days after birth.

Background: Hypoxia can threaten the metabolic functions of different systems in immature neonates, particularly the central nervous system. The red blood cell distribution width (RDW) has recently been reported as a prognostic factor in neurologic diseases. Herein, we examined the correlation between RDW and regional cerebral tissue oxygen saturation (rcSO2). Methods: This cross-sectional study included 110 preterm infants born at a gestational age (GA) of <32 weeks, or with a birth weight (BW) of <1,500 g at our institution between January and June 2,022. The rcSO2 was monitored using near-infrared spectroscopy, and RDW was extracted from the complete blood count during the first 14 days after birth. RDW and rcSO2 measurements were analyzed using a cross-sectional research method. Results: We divided the study population into two groups, with a mean rcSO2 value over the first 14 days. Fifty-three preterm had rcSO2 ≥ 55% and 57% < 55%. The 14-days-mean in the study population showing an association of lower rcSO2 values with higher RDW values. Significantly higher RDW values were observed in the low rcSO2 group compared with those in the high rcSO2 group. Threshold effect analysis showed that rcSO2 decreased with RDW values ≥18% (ß, -0.03; 95% CI, -0.04 and -0.02; p ≥ 0.0001). After adjusting for potential confounders, an RDW of ≥18% was determined as the predictive cutoff value for preterm infants with low rcSO2 (Model I: OR, 3.31; 95% CI, 1.36-8.06; p = 0.009; and Model II: OR, 3.31; 95% CI, 1.28-8.53; p = 0.013). Conclusions: An RDW of ≥18% in the first 14 days is associated with rcSO2 of <55% in preterm infants.

Identification of Species-Specific Prey Uptake and Biotransformation of Chiral Polychlorinated Biphenyls (PCBs) in Riparian and Aquatic Food Webs.

The atropisomeric enrichment of chiral polychlorinated biphenyls (PCBs) can trace the movement of PCBs through food webs, but it is a challenge to elucidate the prey uptake and stereoselective biotransformation of PCBs in different species. The present study investigated the concentrations and enantiomer fractions (EFs) of chiral PCBs in invertebrates, fishes, amphibians, and birds. Chiral PCB signature was estimated in total prey for different predators based on quantitative prey sources. The nonracemic PCBs in snakehead (Ophiocephalus argus) were mainly from prey. EFs of PCBs in amphibians and birds were mainly influenced by biotransformation, which showed enrichment of (+)-CBs 132 and 135/144 and different enantiomers of CBs 95 and 139/149. Biomagnification factors (BMFs) of chiral PCBs were higher than 1 for amphibians and passerine birds and lower than 1 for kingfisher (Alcedo atthis) and snakehead. BMFs were significantly correlated with EFs of chiral PCBs in predators and indicative of atropisomeric enrichment of PCBs across different species. Trophic magnification factors (TMFs) were higher in the riparian food web than in the aquatic food web because of the high metabolism capacity of chiral PCBs in aquatic predators. The results highlight the influences of species-specific prey sources and biotransformation on the trophic dynamics of chiral PCBs.

Trophic Transfer of Halogenated Organic Pollutants in a Wetland Food Web: Insights from Compound-Specific Nitrogen Isotope of Amino Acids and Food Source Analysis.

A trophic position (TP) model (TPmix model) that simultaneously considered trophic discrimination factor and ßGlu/Phe variations was developed in this study and was first applied to investigate the trophic transfer of halogenated organic pollutants (HOPs) in wetland food webs. The TPmix model characterized the structure of the wetland food web more accurately and significantly improved the reliability of TMF compared to the TPbulk, TPAAs, and TPsimmr models, which were calculated based on the methods of stable nitrogen isotope analysis of bulk, traditional AAs-N-CSIA, and weighted ßGlu/Phe, respectively. Food source analysis revealed three interlocking food webs (kingfisher, crab, and frogs) in this wetland. The highest HOP biomagnification capacities (TMFmix) were found in the kingfisher food web (0.24-82.0), followed by the frog (0.08-34.0) and crab (0.56-11.7) food webs. The parabolic trends of TMFmix across combinations of log KOW in the frog food web were distinct from those of aquatic food webs (kingfisher and crab), which may be related to differences in food web composition and HOP bioaccumulation behaviors between aquatic and terrestrial organisms. This study provides a new tool to accurately study the trophic transfer of contaminants in wetlands and terrestrial food webs with diverse species and complex feeding relationships.

Bright Green-Emitting All-Inorganic Terbium Halide Double Perovskite Nanocrystals for Low-Dose X-ray Imaging.

Inorganic halide double perovskite (DP) nanocrystals (NCs) have attracted great attention because of their nontoxicity, mild reaction conditions, good stability, and excellent optical and optoelectronic properties. Herein, we prepare the inorganic terbium halide DP Cs2BTbCl6 (B = Na or Ag) NCs with bright green photoluminescence (PL) emission. The Na-Tb-based DP NCs exhibit better PL properties compared with the Ag-Tb-based DP NCs, which is due to Cs2NaTbCl6 NCs having a more localized charge carrier distribution on the [TbCl6]3- octahedron. The incorporation of Sb3+ dopant in Cs2NaTbCl6 NCs can construct a more efficient energy transfer process, resulting in a doubling of PL efficiency. Furthermore, Cs2NaTbCl6: Sb3+ NCs possess excellent X-ray scintillating performance with a low-dose detection limit of 140 nGyair/s, which is nearly 5 times more sensitive than the undoped NCs. The optimized NCs show great application prospects in X-ray imaging. This work helps deepen the understanding of the luminescence mechanism, excited state dynamics, and scintillation property in Tb-based DP NCs.

Biomagnification and elimination effects of persistent organic pollutants in a typical wetland food web from South China.

This study investigated the quantitative sources of persistent organic pollutants (POPs), their biomagnification factors, and their effect on POP biomagnification in a typical waterbird (common kingfisher, Alcedo atthis) food web in South China. The median concentrations of polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) in kingfishers were 32,500 ng/g lw and 130 ng/g lw, respectively. The congener profiles of PBDEs and PCBs showed significant temporal changes because of the restriction time points and biomagnification potential of different contaminants. The concentrations of most bioaccumulative POPs, such as CBs 138 and 180 and BDEs 153 and 154, decreased at lower rates than those of other POPs. Pelagic fish (metzia lineata) and benthic fish (common carp) were the primary prey of kingfishers, as indicated by quantitative fatty acid signature analysis (QFASA) results. Pelagic and benthic prey species were the primary sources of low and high hydrophobic contaminants for kingfishers, respectively. Biomagnification factors (BMFs) and trophic magnification factors (TMFs) had parabolic relationships with log KOW, with peak values of approximately 7. Significant negative correlations were found between the whole-body elimination rates of POPs in waterbirds and the log-transformed TMFs and BMFs, indicating that the strong metabolism of waterbirds could potentially affect POP biomagnification.

Effect of stacking configuration on high harmonic generation from bilayer hexagonal boron nitride.

High harmonic generation from bilayer h-BN materials with different stacking configurations is theoretically investigated by solving the extended multiband semiconductor Bloch equations in strong laser fields. We find that the harmonic intensity of AA'-stacking bilayer h-BN is one order of magnitude higher than that of AA-stacking bilayer h-BN in high energy region. The theoretical analysis shows that with broken mirror symmetry in AA'-stacking, electrons have much more opportunities to transit between each layer. The enhancement in harmonic efficiency originates from additional transition channels of the carriers. Moreover, the harmonic emission can be dynamically manipulated by controlling the carrier envelope phase of the driving laser and the enhanced harmonics can be utilized to achieve single intense attosecond pulse.

Organophosphate flame retardants and plastics in soil from an abandoned e-waste recycling site: significant ecological risks derived from plastic debris.

The distribution of 9 organophosphate flame retardants (OPFRs) was determined in plastic debris and soil samples separated from twenty soil samples collected from an abandoned e-waste recycling area. Tris-(chloroisopropyl) phosphate (TCPP) and triphenyl phosphate (TPhP) were the main chemicals, with median concentrations of 124-1930 ng/g and 143-1170 ng/g in soil, and 712-803 ng/g and 600-953 ng/g in plastics, respectively. Plastics contributed less than 10% of the total OPFR mass in bulk soil samples. No apparent OPFR distribution trend was observed in different sizes of plastics and soil. The ecological risks of plastics and OPFRs were estimated by the species sensitivity distributions (SSDs) method, which resulted in lower predicted no-effect concentrations (PNECs) of TPhP and decabromodiphenyl ether 209 (BDE 209) than the standard values derived from limited toxicity tests. In addition, the PNEC of polyethene (PE) was lower than the plastic concentration in the soil of a previous study. TPhP and BDE 209 had high ecological risks with risk quotients (RQs) > 0.1, and RQ of TPhP was among the highest values in literature.

Application of amino acids nitrogen stable isotopic analysis in bioaccumulation studies of pollutants: A review.

Accurately quantifying trophic positions (TP) to describe food web structure is an important element in studying pollutant bioaccumulation. In recent years, compound-specific nitrogen isotopic analysis of amino acids (AAs-N-CSIA) has been progressively applied as a potentially reliable tool for quantifying TP, facilitating a better understanding of pollutant food web transfer. Therefore, this review provides an overview of the analytical procedures, applications, and limitations of AAs-N-CSIA in pollutant (halogenated organic pollutants (HOPs) and heavy metals) bioaccumulation studies. We first summarize studies on the analytical techniques of AAs-N-CSIA, including derivatization, instrumental analysis, and data processing methods. The N-pivaloyl-i-propyl-amino acid ester method is a more suitable AAs derivatization method for quantifying TP. The AAs-N-CSIA application in pollutant bioaccumulation studies (e.g., Hg, MeHg, and HOPs) is discussed, and its application in conjunction with various techniques (e.g., spatial analysis, food source analysis, and compound tracking techniques, etc.) to research the influence of pollutant levels on organisms is summarized. Finally, the limitations of AAs-N-CSIA in pollutant bioaccumulation studies are discussed, including the use of single empirical values of ßglu/phe and TDFglu/phe that result in large errors in TP quantification. The weighted ßglu/phe and the multi-TDFglu/phe models are still challenging to solve for accurate TP quantification of omnivores; however, factors affecting the variation of ßglu/phe and TDFglu/phe are unclear, especially the effect of pollutant bioaccumulation in organisms on internal AA metabolic processes.

Solid state-like high harmonic generation from cluster molecules with rotational periodicities.

High harmonic generation (HHG) from solid-state crystals in strong laser fields has been understood by the band structure of the solids, which is based on the periodic boundary condition (PBC) due to translational invariance. For the systems with PBC due to rotational invariance, an analogous Bloch theorem can be applied. Considering a ring-type cluster of cyclo[18]carbon as an example, we develop a quasi-band model and predict the solid state-like HHG in this system. Under the irradiation of linearly polarized laser field, cyclo[18]carbon exhibits solid state-like HHG originated from intraband oscillations and interband transitions, which, in turn, is promising to optically detect the symmetry and geometry of molecular or material structures. Our results based on the Liouville-von Neumann equations are well reproduced by the time-dependent density functional theory calculations and are foundational in providing a connection linking the HHG physics of gases and solids.

Enhancing Strong-Field Dissociation of H_{2}

We investigate the above-threshold multiphoton ionization of H_{2} embedded in superfluid He nanodroplets driven by ultraviolet femtosecond laser pulses. We find that the surrounding He atoms enhance the dissociation of in-droplet H_{2}^{+} from lower vibrational states as compared to that of isolated gas-phase molecules. As a result, the discrete peaks in the photoelectron energy spectrum correlated with the HHe^{+} from the dissociative in-droplet molecule shift to higher energies. Based on the electron-nuclear correlation, the photoelectrons with higher energies are correlated to the nuclei of the low-vibrationally excited molecular ion as the nuclei share less photon energy. Our time-dependent nuclear wave packet quantum simulation using a simplified He-H_{2}^{+} system confirms the joint contribution of the driving laser field and the neighboring He atoms to the dissociation dynamics of the solute molecular ion. The results strengthen our understanding of the role of the environment on light-induced ultrafast dynamics of molecules.

Irisin prevents hypoxic-ischemic brain damage in rats by inhibiting oxidative stress and protecting the blood-brain barrier.

Hypoxic-ischemic encephalopathy (HIE) is associated with excessive inflammation, blood-brain barrier dysfunction, and oxidative stress. Irisin can reduce inflammation and ameliorate oxidative stress; however, its effects on hypoxic-ischemic brain damage in newborns are unknown. Newborn Sprague-Dawley rats were subjected to hypoxic-ischemic injury and irisin treatment. TUNEL staining assays, the albumin-Evans blue dye extravasation method, an antioxidants detection kit, quantitative reverse-transcriptase PCR, enzyme linked immunosorbent assay, Western blot analysis, immunohistochemistry, and electron microscopy were used to investigate the possible mechanisms underlying the prevention of HIE by irisin. We discovered that rats affected by HIE and administered irisin had lower levels of IL-6 (but not TNF-α or IL-1ß) less oxidative stress, and enhanced blood-brain barrier integrity. Irisin can effectively attenuate brain damage by reducing oxidative stress and protecting the blood-brain barrier.