Central Site Research Articles

A new hybrid deep neural network for multiple sites PM2.5 forecasting

Many studies have confirmed that fine particulate matter (PM2.5) poses significant hazards to both human health and the ecological environment. Predicting future trends in PM2.5 concentrations is crucial for preventing air pollution hazards to human health. However, current machine learning-based forecasting models often focus on specific regions or sites, resulting in poor spatial generalization performance. To address this issue, this study utilizes ERA5 meteorological reanalysis data, MERRA2 assimilated aerosol optical depth (AOD) data, and ground pollutant monitoring site data to construct a three-dimensional dataset. A novel hybrid deep neural network model (D_GAT) is proposed to simultaneously forecast the future 72h PM2.5 concentration trends for all sites in China. The D_GAT model combines the advantages of a graph attention network and a long short-term memory neural network, which can effectively aggregate spatial information between sites and simulate the spatial transport process and time series change characteristics of pollutant particles. Moreover, the proposed calculation method for attention scores quantified based on the actual pollutant propagation characteristics, combined with the upper atmosphere pollution transport process represented by AOD, can better express the pollution contributions of different neighboring sites to the predicted central site. Experimental results show that, compared to four other baseline models, the novel model achieves an average R2 of 0.732 for all sites in 72-h prediction, which is the highest among the five models, and the prediction accuracy of 72h is also in the forefront compared with the current similar research. The RMSE and MAE are 14.63 μg/m3 and 9.49 μg/m3, respectively, which are 2–4 μg/m3 lower than the other four baseline models, indicating that it has higher reliability and can achieve the goal of timely prediction and early warning. Overall, the new model is an effective tool for multiple sites generalization forecasting.

From G.R.I.D. to AIDS &COVID-19 to Long-COVID: Naming and Defining Biological Threats

This article uses the history of the early U.S. case definition of AIDS to question the imperatives in the newly developed Long-COVID (LC) definition. Doing so allows us to think through the role of case definitions in producing meaning in our world and to consider what we can learn about the politics of knowledge creation. By examining the porous boundaries of identity, institutions, and AIDS and placing this history in relation to LC, I argue that the state is doing more than describing and diagnosing these institutional practices, but that hybrid identities are produced by the state through these practices like naming and defining. Comparing these two events in public health reveals the state to be a primary—perhaps the primary—agent in elaborating the contours of identity through disease. I employ an analytic framework based on the institutionalization of "identity stories" established by political scientist Clarissa Rile Hayward to argue that the case definition is a central site where knowledge about disease and identity is built into the structure of political institutions. Identifying how this process happens within institutions provides important political lessons for our current moment and offers opportunities for resistance to health inequities.

Evaluation of the ecological quality of the macroalgal communities along the Algerian coast (Algeria, Mediterranean Sea)

The assessment and preservation of the marine environment, particularly coastal ecosystems, has emerged as a global priority. In this study, the rocky bottom quality (CFR) index, which is based on macroalgae composition and abundance, was used to assess the ecological quality of coastal waters at six sites along the Algerian coast that represent a wide range of anthropogenic pressures. The sensitivity of the CFR index to the anthropogenic pressure index (MALUSI) was also assessed. Multivariate analyses (DCA, nMDS, cluster, SIMPER, and PCA) were used to assess the variability of macroalgal community structure. The CFR index calculated for this study was compared to the EEI-c and CARLIT indices. The CFR index classified the study sites based on ecological quality: good to high quality in the western sites (Ténès, Kouali1, and Kouali2) and moderate quality in the central sites (Fontaine, Fort de l’eau, and Surcouf). The findings indicate that the CFR and MALUSI indices are highly correlated. The abundance and composition of macroalgal communities are useful indicators of rocky shore quality, as demonstrated by structural analyses of characteristic macroalgae and opportunistic species. The competitive characteristic macroalgae of the Cystoseira sensu lato species were found to be associated with sites of good and high ecological quality. Stress-tolerant characteristic macroalgae (Pachymeniopsis lanceolata, Ellisolandia elongata, and Halopteris scoparia) and opportunistic ruderal species (Ulva rigida, Ulva lactuca, and Ulva linza) were found in sites with moderate ecological quality. The CFR index was compared with the EEI-c and CARLIT indices, and it can be noted that the three indices use different spatial scales, biological levels and species classifications. Therefore, CFR, EEI-c, and CARLIT indices are useful tools for assessing the quality of coastal waters.

Foraging ecology of southern sea otters at the northern range extent informs regional population dynamics

Sea otters Enhydra lutris are vital keystone predators throughout the North Pacific that were nearly extirpated during the maritime fur trade. Recovery of southern sea otters E. l. nereis has proceeded slowly, with much of their historical range remaining unoccupied, resulting in reduced ecosystem functioning. Numerous studies have used foraging metrics to assess the population status of southern sea otters throughout their current range, but little is known about the northern range extent, where a stall in expansion has limited recovery. Thus, we collected census and foraging data of sea otters at Año Nuevo State Park, California, from 2019 to 2021 to determine sea otter abundance, diet composition, diet diversity, and average energy intake rate at the northern range edge. We then assessed regional population status by comparing values from Año Nuevo with previously collected data from other locations in California, including high-density, range center sites and low-density, range periphery sites. We found that sea otter density at Año Nuevo was greater than surrounding areas at the northern range periphery, and the average (±95% CI) energy intake (9.51 ± 0.91 kcal min-1) more closely resembled values observed at high-density sites. Further, dietary diversity (using the Shannon-Wiener index, H) was intermediate between previously studied high- and low-density populations (H = 1.81), with crabs making up the largest proportion of the diet (~56%). Overall, this study highlights possible effects of occupation time and range stagnation, identifies unique aspects of the prey resource base at Año Nuevo, and provides insight into the ongoing lack of northern range expansion.

Similarity of brain activity patterns during learning and subsequent resting state predicts memory consolidation

Spontaneous reactivation of brain activity from learning to a subsequent off-line period has been implicated as a neural mechanism underlying memory consolidation. However, similarities in brain activity may also emerge as a result of individual, trait-like characteristics. Here, we introduced a novel approach for analyzing continuous electroencephalography (EEG) data to investigate learning-induced changes as well as trait-like characteristics in brain activity underlying memory consolidation. Thirty-one healthy young adults performed a learning task, and their performance was retested after a short (∼1 h) delay. Consolidation of two distinct types of information (serial-order and probability) embedded in the task were tested to reveal similarities in functional networks that uniquely predict the changes in the respective memory performance. EEG was recorded during learning and pre- and post-learning rest periods. To investigate brain activity associated with consolidation, we quantified similarities in EEG functional connectivity between learning and pre-learning rest (baseline similarity) and learning and post-learning rest (post-learning similarity). While comparable patterns of these two could indicate trait-like similarities, changes from baseline to post-learning similarity could indicate learning-induced changes, possibly spontaneous reactivation. Higher learning-induced changes in alpha frequency connectivity (8.5–9.5 Hz) were associated with better consolidation of serial-order information, particularly for long-range connections across central and parietal sites. The consolidation of probability information was associated with learning-induced changes in delta frequency connectivity (2.5–3 Hz) specifically for more local, short-range connections. Furthermore, there was a substantial overlap between the baseline and post-learning similarities and their associations with consolidation performance, suggesting robust (trait-like) differences in functional connectivity networks underlying memory processes.

Orientations in Queer Game Studies

This paper examines the paradigm of queer game studies. In order to do so, I employ Sara Ahmed’s (2006; 2007) queer phenomenology as a method, which I call a spatial discourse analysis, to trace orientations in the paradigm’s foundational texts from 2017-2018. I identify how queer gets meaning in relation to objects via proximity and distance, and present three orientations in queer game studies: representation, materiality, and fun. I argue that representation becomes constituting for queer game studies, in the effort to escape it; that tech-materiality perceived as video game specific gets articulated as carrying queerness; and finally, that fun is a central site of contention for queerness, both on a gameplay and community building level. I end the paper by bringing attention to the paradigm’s internal contradictions, so that scholars might mobilize them in their efforts to further queer research practices and methodologies.

Tuning Oxygen Evolving Catalytic Activity of a Precious Metal-Free Nickel Boride by a Cost-Effective Method

The production of hydrogen (H2) by electrochemical water splitting [Green Hydrogen (Green H2)], if driven by green electricity, has attracted considerable interest as an alternative sustainable energy carrier, e.g., in fuel cells for electricity or power and heat generation [1]. However, the lack of satisfactory and cheap electrocatalysts (ECs) to drive the vital electrochemical reactions of hydrogen evolution (HER) and oxygen evolution (OER) in water splitting is the biggest challenge for this technology.Currently, the most advanced electrocatalysts for the two half-reactions of water electrolysis (HER and OER) are noble metal-based materials [2]. Despite the excellent catalytic properties of these noble metal catalysts, their high cost, and scarcity make their commercial use both uneconomical and impractical in low temperature water electrolysis (LT-WE) systems at industrial scale for green H2 as a clean energy alternative to cheaper fossil fuels[3]. In addition to addressing this issue by the development of precious-material-based with a low-loading of precious metal elements, the development of desirable and high-efficiency electrocatalysts (ECs) based on earth-abundant metal elements materials is paramount. However, their catalytic activity is often limited by poor electron transfer, low conductivity, low stability, and small surface area of these materials. Thus, it is crucial to develop earth-abundant metal elements-based materials that are more cost-effective to reduce the high cost of active catalysts for water electrolysis. Although several low-cost materials have already been designed, the potential required for the practical application of water splitting is still very high compared to the theoretical potential (1.23 V), which means that much energy is consumed, which theoretically could be reduced. Due to their remarkable advanced charge transfer and durability for water oxidation in alkaline media, electrocatalysts derived from metal borides-based materials have received a lot of attention as new high-performance catalysts for water oxidation.[4] These properties stem from the multi-dimensional covalent bonding of the metalloid with the surrounding metal atoms.We present here an approach to tune the OER of transition metal borides (TMBs) using the cost-effective and less energy-consuming method that is nevertheless a highly efficient material for OER (Fig. 1). We have developed a low-cost, rational and easily scalable method to enhance the catalytic activity of nickel boride (Ni–B), which requires an annealing process to optimize the catalytic activity. However, this method may have limited applicability on a large scale as it requires a highly inert environment and high-temperature treatment of Ni–B catalysts. We also elucidate a structure-activity relationship using scale-bridging techniques such as TEM and electrochemical characterization. The developed based on non-noble electrocatalysts are prepared by a simple method of chemical reduction of transition metal elements with boron in aqueous solution. The production is a one-step process and the material does not require any further treatment, yet this material shows comparable activity to the state of the art (precious metal-based materials) for OER in alkaline solution at a selected current density. This improved catalytic performance is further corroborated by the microstructural investigations in the TEM. The nanoparticles obtained have an improved porous structure compared to Ni–B and thus provide more available sites for the surface reactions and hence for the catalytic performance of the material. Furthermore, it is shown that activation enables the morphological and structural changes, while some transition metal elements act as sacrificial elements to provide more accessible and stable sites for oxygen-forming centers. This paves the way for a better understanding of metal boride-derived electrocatalysts for water oxidation, a crucial chemical reaction in water electrolysis and other electrochemical energy technologies. Acknowledgements: This project has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No 945422. We acknowledge the use of the DFG-funded Micro-and Nanoanalytics Facility (MNaF) at the University of Siegen (INST 221/131-1).

Electronic dynamics of donor–bridge–acceptor system with a bridge impurity incorporated in dissipative environments

Electronic dynamics of Donor–Bridge–Acceptor system with a bridge impurity incorporated in dissipative environments is studied taking advantage of the quasi-adiabatic propagator path integral approach in this article. An impurity site is introduced in the center of bridge chain of the system. The numerical calculations indicate the electron transfer rates of the system are changed when the energy gap between the center site (impurity site) and other bridge sites increased from −2.5 to 2.5 eV, the relaxation rates decrease and the dephasing rates increase as the energy gap increases, respectively under the same environment factors (e.g. temperature and system–environment coupling). However, the electron transfer mechanism of the system is hardly affected when the bridge impurity energy is increased in the range of ±21% relative to the other bridge energy, and the occupation populations of bridge chain are not more than 10%, which means the superexchange mechanism also works well within the context of this study.

In‐Plane heterostructured FeCoS@NiCo-LDH nanosheets with improved interfacial charge transfer for hybrid supercapacitors

Engineering a heterogeneous structure with distinctive morphology and nanostructure is deemed to be an efficacious tactic for realising high energy density supercapacitors (SCs). Herein, the FeCo2S4@NiCo-LDH(FeCoS@NiCo-LDH)/NF nanocomposite heterostructure is successfully constructed through a facile two-step electrodeposition method. This heterostructure merges the merits of FeCoS with high electrical conductivity and NiCo-LDH with ultra-high specific surface area, which not only can deliver sufficient electroactive central sites, but also provide shorter routes for expedited ion diffusion, even more significantly, the heterogeneous interfaces that emerge in composites can moderate their electronic structure and augment electrical conductivity. Density functional theory (DFT) calculations indicate that the heterostructured FeCoS@NiCo-LDH/NF displays preferable electrochemical activeness and enhanced adsorption ability. Thanks to the abundance of heterogeneous interfaces and synergistic effects of the various active ingredients, FeCoS/NiCo-LDH electrodes exhibit an extraordinary specific capacity of 930 C g−1 at 1 A g−1 together with remarkable cycle longevity (10.9 % capacity decay after 10,000 cycles). In addition, a hybrid FeCoS@NiCo-LDH/NF//AC exhibits a high energy density of 52.81 Wh kg−1 at the 750 W kg−1.

Structure of the human dopamine transporter in complex with cocaine.

The dopamine transporter (DAT) is crucial for regulating dopamine signalling and is the prime mediator for the rewarding and addictive effects of cocaine1. As part of the neurotransmitter sodium symporter family, DAT uses the Na+ gradient across cell membranes to transport dopamine against its chemical gradient2. The transport mechanism involves both intra- and extracellular gates that control substrate access to a central site. However, the molecular intricacies of this process and the inhibitory mechanism of cocaine have remained unclear. Here, we present the molecular structure of human DAT in complex with cocaine at a resolution of 2.66 Å. Our findings reveal that DAT adopts the expected LeuT-fold, posing in an outward-open conformation with cocaine bound at the central (S1) site. Notably, while an Na+ occupies the second Na+ site (Na2), the Na1 site seems to be vacant, with the side chain of Asn82 occupying the presumed Na+ space. This structural insight elucidates the mechanism for the cocaine inhibition of human DAT and deepens our understanding of neurotransmitter transport. By shedding light on the molecular underpinnings of how cocaine acts, our study lays a foundation for the development of targeted medications to combat addiction.

Structure of the human dopamine transporter and mechanisms of inhibition

The neurotransmitter dopamine has central roles in mood, appetite, arousal and movement1. Despite its importance in brain physiology and function, and as a target for illicit and therapeutic drugs, the human dopamine transporter (hDAT) and mechanisms by which it is inhibited by small molecules and Zn2+ are without a high-resolution structural context. Here we determine the structure of hDAT in a tripartite complex with the competitive inhibitor and cocaine analogue, (–)-2-β-carbomethoxy-3-β-(4-fluorophenyl)tropane2 (β-CFT), the non-competitive inhibitor MRS72923 and Zn2+ (ref. 4). We show how β-CFT occupies the central site, approximately halfway across the membrane, stabilizing the transporter in an outward-open conformation. MRS7292 binds to a structurally uncharacterized allosteric site, adjacent to the extracellular vestibule, sequestered underneath the extracellular loop 4 (EL4) and adjacent to transmembrane helix 1b (TM1b), acting as a wedge, precluding movement of TM1b and closure of the extracellular gate. A Zn2+ ion further stabilizes the outward-facing conformation by coupling EL4 to EL2, TM7 and TM8, thus providing specific insights into how Zn2+ restrains the movement of EL4 relative to EL2 and inhibits transport activity.

Conserved gatekeeper methionine regulates the binding and access of kinase inhibitors to ATP sites of MAP2K1, 4, and 7: Clues for developing selective inhibitors

Mitogen-activated protein kinase kinases (MAP2Ks) 1, 4, and 7 are potential targets for treating various diseases. Here, we solved the crystal structures of MAP2K1 and MAP2K4 complexed with covalent inhibitor 5Z-7-oxozeaenol (5Z7O). The elucidated structures showed that 5Z7O was non-covalently bound to the ATP binding site of MAP2K4, while it covalently attached to cysteine at the DFG-1 position of the deep ATP site of MAP2K1. In contrast, we previously showed that 5Z7O covalently binds to MAP2K7 via another cysteine on the solvent-accessible edge of the ATP site. Structural analyses and molecular dynamics calculations indicated that the configuration and mobility of conserved gatekeeper methionine located at the central ATP site regulated the binding and access of 5Z7O to the ATP site of MAP2Ks. These structural features provide clues for developing highly potent and selective inhibitors against MAP2Ks.Abbreviations: ATP, adenosine triphosphate; FDA, Food and Drug Administration; MAP2Ks, mitogen-activated protein kinase kinases; MD, molecular dynamics; NSCLC, non-small cell lung cancer; 5Z7O, 5Z-7-oxozeaenol; PDB, protein data bank; RMSD, root-mean-square deviation.

Geometric Tuning of Coordinatively Unsaturated Copper(I) Sites in Metal-Organic Frameworks for Ambient-Temperature Hydrogen Storage.

Porous solids can accommodate and release molecular hydrogen readily, making them attractive for minimizing the energy requirements for hydrogen storage relative to physical storage systems. However, H2 adsorption enthalpies in such materials are generally weak (-3 to -7 kJ/mol), lowering capacities at ambient temperature. Metal-organic frameworks with well-defined structures and synthetic modularity could allow for tuning adsorbent-H2 interactions for ambient-temperature storage. Recently, Cu2.2Zn2.8Cl1.8(btdd)3 (H2btdd = bis(1H-1,2,3-triazolo-[4,5-b],[4',5'-i])dibenzo[1,4]dioxin; CuI-MFU-4l) was reported to show a large H2 adsorption enthalpy of -32 kJ/mol owing to π-backbonding from CuI to H2, exceeding the optimal binding strength for ambient-temperature storage (-15 to -25 kJ/mol). Toward realizing optimal H2 binding, we sought to modulate the π-backbonding interactions by tuning the pyramidal geometry of the trigonal CuI sites. A series of isostructural frameworks, Cu2.7M2.3X1.3(btdd)3 (M = Mn, Cd; X = Cl, I; CuIM-MFU-4l), was synthesized through postsynthetic modification of the corresponding materials M5X4(btdd)3 (M = Mn, Cd; X = CH3CO2, I). This strategy adjusts the H2 adsorption enthalpy at the CuI sites according to the ionic radius of the central metal ion of the pentanuclear cluster node, leading to -33 kJ/mol for M = ZnII (0.74 Å), -27 kJ/mol for M = MnII (0.83 Å), and -23 kJ/mol for M = CdII (0.95 Å). Thus, CuICd-MFU-4l provides a second, more stable example of optimal H2 binding energy for ambient-temperature storage among reported metal-organic frameworks. Structural, computational, and spectroscopic studies indicate that a larger central metal planarizes trigonal CuI sites, weakening the π-backbonding to H2.

Polyoxometalate-based peroxidase-mimicking sensors for colorimetric detection and discrimination of phenolic pollutants

Phenol and its derivatives represent a kind of significant hazards to both human health and the integrity of ecological systems. Exploring an efficient detection and discrimination approach for them is urgent. Herein, a kind of polyoxometalate-based peroxidase-mimicking crystalline colorimetric sensors were developed by integrating dual active sites of Keggin-type polyoxoanions and coordination unsaturated copper centers, for which the formulas are [Cu(dppeo)3]2[Cu(dppeo)2(H2O)](dppeo)0.75[PMo12O40]2·9H2O (1), [Cu(dppeo)2(H2O)]2 [SiW12O40]·6H2O (2), [Cu(dppeo)2]3[PW12O40]2·12H2O (3), (dppeo = 1,2-bis(diphenylphosphino)ethane dioxide). Structural analysis revealed that these compounds exhibit 0-D supramolecular architecture formed through the interplay of electrostatic forces and hydrogen bonding interactions between Keggin-type polyoxoanions and dppeo-chelated copper-organic cationic fragments. Sensors 1–3 exhibit favorable peroxidase-mimicking catalytic activities, which expedite the reaction involving phenol, 4-aminoantipyrine and hydrogen peroxide (H2O2), resulting in a pronounced color change for indicating the target concentration levels. These crystalline sensors responded linearly to phenol concentration within 0.01–1.0 mM, affording low detection limits of 1.19, 1.59 and 3.78 μM for 1–3. These sensors demonstrate exceptional anti-interference capabilities and exhibit excellent applicability in real water samples, ensuring high recovery rates. By incorporating a colorimetric array with principal component analysis, the sensors effectively discriminate between common phenolic compounds. This research presents an innovative methodology for the design of crystalline sensor materials, paving the way for the detection and differentiation of phenolic pollutants within environmental applications.

UV light absorption at 370 nm by mineral dust, organic carbon, and elemental carbon in the Himalayas and Tibetan Plateau

The mass and light absorption contributions of organic carbon (OC), elemental carbon (EC), and mineral dust influence glacial melting and potentially contribute to climate change over the high Himalayas and Tibetan Plateau (HTP). Plateau-scale investigations of these components and their respective light absorption are limited due to the high altitude. In this study, we combined the analysis of major light-absorbing substances and their corresponding multiwavelength absorption to determine their specific contributions firstly. We investigated the spatial variations of total suspended particle (TSP) mass across the HTP, noting high contributions from dust, carbonaceous components, and secondary inorganic aerosols (SNA, including sulfate, nitrate, and ammonium). Enhanced levels of primary and secondary OC and SNA were observed in the marginal areas of the HTP, associated with high relative humidity (RH) and OX levels (O3+NO2). EC was the primary contributor to light absorption, accounting for approximately 68%, 46%, and 64% in Ngari, Qinghai Lake, and Beiluhe, respectively. We found higher light-absorbing contributions from carbonaceous aerosols in the marginal areas compared to the central HTP site, particularly during the heating seasons (∼90%). Fugitive dust significantly contributed to TSP mass but not to light absorption. The concurrent constraints on the mass and optical properties of OC, EC, and dust in this study can help reduce uncertainties in climate models specific to the HTP.

EVALPAX: Evaluation of a pharmacist-driven protocol for nirmatrelvir/ritonavir prescribing in a community hospital system.

In an effort to expedite the publication of articles, AJHP is posting manuscripts online as soon as possible after acceptance. Accepted manuscripts have been peer-reviewed and copyedited, but are posted online before technical formatting and author proofing. These manuscripts are not the final version of record and will be replaced with the final article (formatted per AJHP style and proofed by the authors) at a later time. The purpose of this study was to evaluate pharmacist prescribing of nirmatrelvir/ritonavir to ensure this method of increasing access to treatment is safe and effective. This multicenter, retrospective observational study included patients receiving a prescription for nirmatrelvir/ritonavir by a physician, nurse practitioner (NP), physician assistant (PA), or pharmacist at an Indiana University (IU) Health West Central Region site over a 3-month period. Patients were divided into two groups: those who received nirmatrelvir/ritonavir prescribed by a pharmacist (the pharmacist prescribed group) and those who received nirmatrelvir/ritonavir prescribed by other providers (the physician/NP/PA prescribed group). Electronic health record (EHR) reviews were performed to assess the appropriateness of prescriptions based on the presence of risk factors and symptoms, day of symptom onset, and dosing. The primary endpoint was the overall appropriateness of nirmatrelvir/ritonavir prescriptions in the two study groups based on emergency use authorization inclusion and exclusion requirements. Secondary endpoints included appropriateness of nirmatrelvir/ritonavir dosing and medically attended visits or mortality within 30 days. Statistical analysis of the endpoints occurred post hoc utilizing the Fisher's exact test. A total of 259 patients were included in the pharmacist prescribed group and 265 patients in the physician/NP/PA prescribed group. Overall appropriate nirmatrelvir/ritonavir prescribing occurred in 258 patients (99.6%) and 232 patients (87.5%) in the pharmacist and physician/NP/PA prescribed groups, respectively (P < 0.0001). Nirmatrelvir/ritonavir dosing was appropriate in 256 patients (98.8%) and 240 patients (90.6%) in the pharmacist and physician/NP/PA prescribed groups, respectively (P < 0.0001). The 30-day rates of medically attended visits were similar between groups. No patients died within 30 days of treatment in either group. Pharmacist prescribing of nirmatrelvir/ritonavir may result in a higher likelihood of prescriptions meeting overall appropriateness criteria. Pharmacists represent an important healthcare professional resource to improve nirmatrelvir/ritonavir prescribing and utilization.

Fabrication of granular three-dimensional graphene oxide/UiO-66 adsorbent for high uranium adsorption: Density functional theory and fixed bed column studies

This study presents a thorough investigation of the novel application of graphene oxide (GO) modified with melamine formaldehyde to fabricate granular three-dimensional GO (3D-GO), followed by the introduction of UiO-66 doping (3D-GO/U) for high uranium (U) adsorption. The U(VI) adsorption isotherms revealed that 3D-GO/U-10 with 10 % UiO-66 incorporation exhibited an impressive adsorption capacity of 375.5 mg g–1 and remained high U(VI) sorption performance in wide pH range. The introduction of UiO-66 to 3D-GO (3D-GO/U-10) led to the deagglomeration of the UiO-66 particles. The in situ surface-enhanced-Raman-spectroscopy-analysis and density-functional-theory simulations showed the symmetric metal center site Zr–O2 on UiO-66 was discovered to exhibit the highest adsorption energy (–3.21 eV) for U(VI) species due to the electrons transfer from the oxygen atom to U(VI) drives the covalent bonding between the symmetric metal center sites Zr–O2 and U(VI) on 3D-GO/U-10. The 3D-GO/U-10 was regenerated using a 0.1 M Na2CO3/0.01 M H2O2 solution and achieved up to 89.7 % U(VI) removal in the 5th cycle. The continuous flow column experiments results revealed 3D-GO/U-10 can regenerate and maintain a U(VI) removal capacity of ∼76 % for up to 4 cycles column experiments. Therefore, 3D-GO/U-10 exhibits great potential for removing U(VI) from water bodies.

The electronic, magnetic, and optical behaviors of graphyne modulated by metal atoms adsorption: a first-principles study

The electronic, magnetic, and optical behaviors of graphyne modulated by various adsorbed metal atoms (Li, Na, K, Mg, Ca, Al, and Zn) from typical metal-ion batteries are studied by first-principles calculation. Notably, Mg and Zn adsorption systems are deemed unstable. In contrast, Li, Na, K, Ca, and Al systems exhibit two preferential adsorption sites, with the optimal position being the hollow center site within the large acetylenic ring. Upon the adsorption of these metal atoms, except for Ca adsorption systems exhibit semi-metallic behavior, while the other metal adsorption systems induced a transition from p-type to n-type semiconductors with decreased band gaps. Intriguingly, the inherent magnetism of the metal atoms vanished, resulting in a total magnetic moment of 0 μ B for the adsorption systems. Furthermore, the optical absorption and reflectivity peak positions for Ca adsorption systems show a significant redshift from violet to green and blue light regions. Conversely, other adsorption systems exhibit new absorption and reflection peaks in the infrared range, accompanied by an increase in both absorption coefficient and reflectivity across various spectral regions. These findings are conducive to the application in the field of novel optoelectronics and optical films.

Cryo-EM structure of the dopamine transporter with a novel atypical non-competitive inhibitor bound to the orthosteric site.

The regulation of dopamine (DA) removal from the synaptic cleft is a crucial process in neurotransmission and is facilitated by the sodium- and chloride-coupled dopamine transporter DAT. Psychostimulant drugs, cocaine, and amphetamine, both block the uptake of DA, while amphetamine also triggers the release of DA. As a result, they prolong or even amplify neurotransmitter signaling. Atypical inhibitors of DAT lack cocaine-like rewarding effects and offer a promising strategy for the treatment of drug use disorders. Here, we present the 3.2 Å resolution cryo-electron microscopy structure of the Drosophila melanogaster dopamine transporter (dDAT) in complex with the atypical non-competitive inhibitor AC-4-248. The inhibitor partially binds at the central binding site, extending into the extracellular vestibule, and locks the transporter in an outward open conformation. Our findings propose mechanisms for the non-competitive inhibition of DAT and attenuation of cocaine potency by AC-4-248 and provide a basis for the rational design of more efficacious atypical inhibitors.

Residential radon decay products are associated with cough and phlegm in patients with COPD

Radon decay products attach to particulate matter (referred to as particle radioactivity, PR) has been shown to be potential to promote airway damage after inhalation. In this study, we investigated associations between PR with respiratory symptoms and health-related quality of life (HRQL) in patients with COPD. 141 male patients with COPD, former smokers, completed the St. George's Respiratory Questionnaire (SGRQ) after up to four 1-week seasonal assessments (N=474) of indoor (home) and ambient (central site) particulate matter ≤ 2.5 µm in diameter (PM2.5) and black carbon (BC). Indoor PR was measured as α-activity (radiation) on PM2.5 filter samples. The ratio of indoor/ambient sulfur in PM2.5 (a ventilation surrogate) was used to estimate α-PR from indoor radon decay. SGRQ responses assessed frequent cough, phlegm, shortness of breath, wheeze, and chest attacks in the past 3 months. Multivariable linear regression with generalized estimating equations accounting for repeated measures was used to explore associations, adjusting for potential confounders. Median (IQR) indoor α-PR was 1.22 (0.62) mBq/m3. We found that there were positive associations between α-PR with cough and phlegm. The strongest associations were with estimated α-PR of indoor origin for cough (31.1 % increase/IQR, 95 %CI: 8.8 %, 57.8 %), and was suggestive for phlegm (13.0 % increase/IQR, 95 %CI: −2.5 %, 31.0 %), similar adjusting for indoor BC or PM2.5. α-PR of indoor origin was positively associated with an increase in SGRQ Symptoms score [1.2 units/IQR; 95 %CI: −0.3, 2.6] that did not meet conventional levels of statistical significance. Our results suggested that exposure to indoor radon decay products measured as particle radioactivity, a common indoor exposure, is associated with cough, and suggestively associated with phlegm and worse HRQL symptoms score in patients with COPD.