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To study constituents of the leaves of Macaranga hemsleyana, and evaluate their inhibitory effects against NOD-like receptor thermal protein domain associated protein 3 (NLRP3) inflammasome activation, and antiproliferative activity.

The sorting of spent lithium-ion batteries is not complete, and the types of black powder obtained by crushing are complex, and it is difficult to recycle. In this study, dimethyl carbonate was used to extract the organic solvent cured in the black powder, and then the carbon in the black powder was combined with complex sulfate for in-situ thermal reduction and water leaching to extract Li preferentially from the black powder. The effects of extraction factors on the recovery of organic solvents and the variables on the preferential leaching of Li were systematically studied. The changes of mineral phase during roasting were analyzed by TG-DTG, XRD, XPS and SEM-EDS. After black powder was roasted at 550°C for 3 h under air atmosphere with the synergistic effect of C and inorganic salts, 85.87 % of lithium can be selectively leached at 25°C for 2 h. Li2CO3with high purity can be obtained. This method provides a new idea for the recovery of spent lithium-ion batteries with complex components.

Understanding the evolutionary genetics of food intake regulation in domesticated animals has relevance to evolutionary biology, animal improvement, and obesity treatment. Here, we observed that the fatty acid desaturase gene (Bmdesat5), which regulates food intake, is suppressed in domesticated silkworms, but expressed in the salivary glands of the wild silkworm Bombyx mandarina. The content of its catalytic product, cis-vaccenic acid, was related to the expression levels of Bmdesat5in the salivary glands of domesticated and wild silkworm strains. These two strains also showed significant differences in food intake. Using orally administering cis-vaccenic acid and transgenic-mediated overexpression, we verified that cis-vaccenic acid functions as a satiation signal, regulating food intake and growth in silkworms. Selection analysis showed that Bmdesat5experienced selection, especially in the potential promoter, 5′-untranslated, and intron regions. This study highlights the importance of the decrement of satiety in silkworm domestication and provides new insights into the potential involvement of salivary glands in the regulation of satiety in animals, by acting as a supplement to gut-brain nutrient signaling.

3D instance segmentation for unlabeled imaging modalities is a challenging but essential task as collecting expert annotation can be expensive and time-consuming. Existing works segment a new modality by either deploying pre-trained models optimized on diverse training data or sequentially conducting image translation and segmentation with two relatively independent networks. In this work, we propose a novel Cyclic Segmentation Generative Adversarial Network (CySGAN) that conducts image translation and instance segmentation simultaneously using a unified network with weight sharing. Since the image translation layer can be removed at inference time, our proposed model does not introduce additional computational cost upon a standard segmentation model. For optimizing CySGAN, besides the CycleGAN losses for image translation and supervised losses for the annotated source domain, we also utilize self-supervised and segmentation-based adversarial objectives to enhance the model performance by leveraging unlabeled target domain images. We benchmark our approach on the task of 3D neuronal nuclei segmentation with annotated electron microscopy (EM) images and unlabeled expansion microscopy (ExM) data. The proposed CySGAN outperforms pre-trained generalist models, feature-level domain adaptation models, and the baselines that conduct image translation and segmentation sequentially. Our implementation and the newly collected, densely annotated ExM zebrafish brain nuclei dataset, named NucExM, are publicly available at https://connectomics-bazaar.github.io/proj/CySGAN/index.html.

AbstractThis paper constructs a multi-oligopoly model of emergency supplies and analyses the market equilibrium results under normal conditions and epidemic conditions. The impacts of the degree of change in market demand, externalities, the material cost of emergency supplies and government regulation on the equilibrium results, especially on the prices of emergency supplies, are discussed. The results show that an increase in material cost will lead to low output and social welfare and a high price, under either normal conditions or epidemic conditions. Moreover, under epidemic conditions, the degree of change in market demand, externalities, material cost and the presence and mode of government regulation all have multiple and complex influences on the equilibrium results. Under epidemic conditions, both government output and price regulation can increase the supply of emergency supplies. In addition, when market demand changes drastically, consumer surplus and social welfare can be enhanced by the implementation of regulations. Particularly, price regulation is more effective when there is a high material cost.

As a positive electrode material for zinc ions storage, the large-scale application of ZnMn2O4is severely impeded by its low conductivity and inferior cyclic durability. In this study, porous ZnMn2O4was successfully grown on carbon cloth (ZnMn2O4@CC) for the first time using a solution combustion strategy. In the proposed combustion system, zinc nitrate and manganous nitrate were used as the oxidizing agents, while glucose served as the fuel. The in-situ growth of porous ZnMn2O4on carbon fiber resulted in a binder-free electrode, with a coaxial core-shell architecture, improving both the structure stability and the electrode's conductivity. Compared to ZnMn2O4powder, the zinc ions storage performance of ZnMn2O4@CC was significantly enhanced. The ZnMn2O4@CC delivered a 1st discharge-specific capacity of 281.7 mAh g−1at 100 mA g−1, with 112.2 mAh g−1of capacity at 500 mA g−1after 300 cycles. The fabricated ZnMn2O4, with a large specific surface and plentiful mesopores, facilitated the wetting and penetration of the electrolyte. In addition, the porous feature can buffer the stress during the charging and discharging processes, enhancing specific capacity and cycle ability. This work not only introduces a novel method for preparing binder-free electrodes but also explores the potential application of such electrodes in zinc-ion batteries.

Due to the large hydrated zinc ion radius resulting from the stable solvation structure with six water molecules in electrolyte, the interlayer spacing of most vanadium-based materials fails to meet the requirements for efficient insertion and extraction of Zn2+. Therefore, it is crucial to optimize and reconstruct the VO layer structure in order to achieve rapid and stable zinc storage. In this paper, composites of phenylalanine methyl ester (PM) inserted hydrated V2O5(PMVO) are prepared using a one-step hydrothermal method. With the increase of PM insertion, the electrochemical properties initially exhibit enhancement followed by subsequent decline. Notably, PMVO-1.6 presents exceptional electrochemical performance, including a high capacity of 464 mAh g−1at 0.1 A g−1, excellent rate capability with 220 mAh g−1at 7 A g−1, and superior cycling stability with 97.5 % capacity retention after 1000 cycles at 4 A g−1. The incorporation of PM not only serves as stable structural pillars, but also reduces the solubilization of vanadium, facilitates the diffusion kinetics of hydrated zinc ions, and enhances the surface pseudo-capacitance effect.

In order to solve the potential safety hazards caused by the fluctuation of photovoltaic (PV) power generation, it is necessary to predict it in advance and take countermeasures as soon as possible. Based on the three models of vanilla Transformer, Informer, and Autoformer, this paper considers three prediction scenarios: zero-cost prediction, low-cost prediction, and high-cost prediction, and realizes the power prediction under two prediction horizons of 4 h and 24 h for a matrix of a centralized PV power station in Hubei Province, China. The results of some configurations meet the industry-recommended metric requirements, and the overall performance of the vanilla Transformer is better than Informer and Autoformer. After comparing the three models and different prediction intervals, and considering the practical industrial demand, this paper gives recommended configurations for both 4 h and 24 h predictions. The practical rolling prediction performance of the recommended configurations demonstrates the applicability and flexibility of the proposed methods.

Most social species self-organize into dominance hierarchies1,2, which decreases aggression and conserves energy3,4, but it is not clear how individuals know their social rank. We have only begun to learn how the brain represents social rank5–9and guides behaviour on the basis of this representation. The medial prefrontal cortex (mPFC) is involved in social dominance in rodents7,8and humans10,11. Yet, precisely how the mPFC encodes relative social rank and which circuits mediate this computation is not known. We developed a social competition assay in which mice compete for rewards, as well as a computer vision tool (AlphaTracker) to track multiple, unmarked animals. A hidden Markov model combined with generalized linear models was able to decode social competition behaviour from mPFC ensemble activity. Population dynamics in the mPFC predicted social rank and competitive success. Finally, we demonstrate that mPFC cells that project to the lateral hypothalamus promote dominance behaviour during reward competition. Thus, we reveal a cortico-hypothalamic circuit by which the mPFC exerts top-down modulation of social dominance.

Hydraulic fractures and natural fractures constitute the gas flow channels of fractured horizontal wells in shale gas reservoirs. Their shape and structural characteristics determine the production of horizontal wells and reservoir pressure propagation. To study the influence of hydraulic fractures and natural fractures on reservoir production performance at different degrees of complexity, a method was proposed to construct and simulate hydraulic fractures and natural fractures with complex shapes based on an embedded discrete fracture model, and the finite volume method was used to solve the model. On this basis, the effects of hydraulic fracture complexity and natural fracture connectivity on the production performance of fractured horizontal wells are analyzed. The results show that when the natural fracture orientation is perpendicular to the pressure wave propagation direction, the natural fracture will form a local shielding effect on the pressure propagation. Better natural fracture connectivity leads to better seepage capacity of the complex fracture network. Under the same conditions, hydraulic fracture complexity is more controllable than natural fracture connectivity, and the contribution of hydraulic fracture complexity to horizontal well production is underestimated. Increasing the complexity of hydraulic fracture is the key to improve the effect of hydraulic fracturing. Combining ant body technology and microseismic monitoring data, the method proposed in this paper is applied in the Longmaxi shale formation to obtain the history matching with the gas well production data and predict the estimated ultimate recovery.

Lithium-ion battery (LIB) recycling is considered as an important component to enable industry sustainability. A massive number of LIBs in portable electronics, electric vehicles, and grid storage will eventually end up as wastes, leading to serious economic and environmental problems. Hence, tremendous efforts have been made to improve the hydrometallurgical recycling process because it is the most promising option for handling end-of-life LIBs owing to its wide applicability, low cost, and high productivity. Despite these advantages, some extra elements (Al, Fe, C, F, and so forth) remain as impurities in the removal process and are retained in the solution, which is a great challenge to obtain high-quality cathode materials. In this work, the impacts caused by fluorine impurity on the LiNi0.6Co0.2Mn0.2O2(NCM622) cathode are intensively investigated via hydrometallurgical coprecipitation for the first time. Our results show that up to 1 at. % fluorine impurity brings a positive influence on the recovered material due to a higher Ni2+ratio on the surface of cathode particles. In addition, the presence of fluoride ions during coprecipitation could lead to the formation of holes in cathode particles, which improves the rate capability and cyclability dramatically. Compared to the virgin material, the capacity of the NCM622 material with 0.2 at. % fluorine impurity is boosted by ∼8% (167.7 mA h/g) with a remarkable capacity retention of 98.0% after 100 cycles at 0.33 C. Besides, the cathode with 0.2 at. % fluorine impurity shows a far better rate performance, especially at high rates (∼7% increased at 5 C) than that of virgin. These results convince that a low concentration of fluorine impurity is desirable in the hydrometallurgical recycling process. More importantly, this study offers implications in the design of high-performance NCM622 cathode materials via coprecipitation production with ion doping in the near future.

A metal-free dual C(sp3)–H bond functionalization of saturated cyclic ethers via photooxidative singlet oxygen-mediated ring opening and ring closing has been developed, providing a method for generating hydrobenzofurans/pyrans/dioxins. Mechanistic studies have confirmed that ring-opening intermediates were effectively generated by singlet oxygen-mediated C(sp3)–H activation and efficiently reacted with aldehydes and activated methylene compounds to form a wide array of products with high diastereoselectivities (up to >95:5 dr). This study is a rare example of α,β-dual C(sp3)–H bond functionalization of ethers.

Let Xbe an infinite-dimensional real or complex Banach space, and ℬ(X)the Banach algebra of all bounded linear operators on X. In this paper, given any non-negative integer n, we characterize the surjective additive maps on ℬ(X)preserving Fredholm operators with fixed nullity or defect equal to nin both directions, and describe completely the structure of these maps.

[Display omitted] • Hetero-structured BNN-30@BNNS thermally conductive fillers were successfully fabricated via electrostatic self-assembly method. • λ // and λ ┴ of BNN-30@BNNS-III (15wt%)/Si-GFs/E-44 composites reached 2.75 and 1.32 W m−1K−1, 186.5 % and 187.0 % higher than those of Si-GFs/E-44 composites. • Under the condition of point heat source by COMSOL software, the introduction of BNN-30@BNNS-III fillers were conducive to accelerating heat flow transfer. Hetero-structured thermally conductive spherical boron nitride and boron nitride nanosheets (BNN-30@BNNS) fillers were prepared via electrostatic self-assembly method. And the corresponding thermally conductive & electrically insulating BNN-30@BNNS/Si-GFs/E-44 laminated composites were then fabricated via hot compression. BNN-30@BNNS-III (f BNN-30/ f BNNS, 1/2, wt/wt) fillers presented the optimal synergistic improvement effects on the thermal conductivities of epoxy composites. When the mass fraction of BNN-30@BNNS-III was 15 wt%, λ value of the BNN-30@BNNS-III/E-44 composites was up to 0.61 W m−1K−1, increased by 2.8 times compared with pure E-44 (λ = 0.22 W m−1K−1), also higher than that of the 15 wt% BNN-30/E-44 (0.56 W m−1K−1), 15 wt% BNNS/E-44 (0.42 W m−1K−1), and 15 wt% (BNN-30/BNNS)/E-44 (direct blending BNN-30/BNNS hybrid fillers, 1/2, wt/wt, 0.49 W m−1K−1) composites. The λ in-plane (λ //) and λ cross-plane (λ ┴) of 15 wt% BNN-30@BNNS-III/Si-GFs/E-44 laminated composites significantly reached 2.75 W m−1K−1 and 1.32 W m−1K−1, 186.5 % and 187.0 % higher than those of Si-GFs/E-44 laminated composites (λ // = 0.96 W m−1K−1 and λ ┴ = 0.46 W m−1K−1). Established models can well simulate heat transfer efficiency in the BNN-30@BNNS-III/Si-GFs/E-44 laminated composites. Under the condition of point heat source, the introduction of BNN-30@BNNS-III fillers were conducive to accelerating heat flow transfer. BNN-30@BNNS-III/Si-GFs/E-44 laminated composites also demonstrated outstanding electrical insulating properties (cross-plane withstanding voltage, breakdown strength, surface & volume resistivity of 51.3 kV, 23.8 kV mm−1, 3.7 × 1014 Ω & 3.4 × 1014 Ω·cm, favorable mechanical properties (flexural strength of 401.0 MPa and ILSS of 22.3 MPa), excellent dielectric properties (ε of 4.92 and tan δ of 0.008) and terrific thermal properties (T g of 167.3 °C and T HRI of 199.2 °C). [ABSTRACT FROM AUTHOR]

Based on the elementary band representations (EBR), many topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition for a set of electronic states is not consistent with atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition for a set of well-separated phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; and type II is on an atom site with non-atomic vibration orbitals. The unconventionality is described by the nonzero real-space invariant at the site. Our detailed calculations show that the black phosphorus (BP) has the type I unconventional phonon spectrum, while 1H-MoSe2has the type II one, although their electronic structures are also unconventional. Accordingly, the obstructed phonon modes are obtained for two types of unconventional phonon spectra.

CO2sequestration in deep saline aquifer is an effective technology for rapidly reducing CO2emissions. Ensuring safe and successful sequestration in deep saline aquifers necessitates a thorough evaluation and optimization of the sequestration scheme, encompassing injection types, well placement, and well controls, prior to field-scale implementation. The traditional objective of maximizing both economic benefits and CO2sequestration capacity is insufficient when prioritizing sequestration safety. To address this issue, this paper presents a new management framework that focus on uniformly increasing pressure (UIP) to obtain an optimal sequestration scheme for field-scale saline aquifers. In the first stage, the optimal well placement is determined by minimizing the UIP value using genetic algorithm (GA). Subsequently, the optimal well controls are obtained by minimizing the UIP value, building upon the optimal well placement. By comparing the results of each optimization, the optimal injection type is obtained. The proposed framework is tested through the construction of a representative model representing the geological characteristic of Songliao Basin in China and a real field-scale model of the Qing saline aquifer. The results demonstrate that the proposed framework outperforms the conventional direct and three-step optimization strategies to a significant extent. Compared with continuous and intermittent injection, water-alternating-gas method for injecting CO2into saline aquifers exhibits the best performance in minimizing the UIP value. The placement of additional wells with low injection rates in the upper regions of the saline aquifer positively influences the maintenance of a uniform pressure distribution. In comparison to the scheme with maximum CO2sequestration capacity, the sequestration scheme with minimum UIP considerably reduces the contribution of structural trapping contribution while enhancing contributions from dissolved, residual phase and mineral trapping. This study not only sheds light on enhancing the safety of CO2sequestration but also provides a critical reference for other underground geological energy storage projects.

Shuttle effect is still a challenging issue for Li-S batteries. Here, we synthesize the yolk-shell ZnO structure as sulfur host, which effectively suppresses lithium polysulfides shuttling effect and enhances the electrochemical performance of Li-S batteries.

A phytochemical study on the aerial parts of Leonurus japonicusled to the isolation and identification of 38 labdane diterpenoids, including 18 new (1, 2, 11, 12, 16–21, 24, 30–34, 37, 38) and 20 known (3–10, 13–15, 22, 23, 25–29, 35, 36) analogues. Their structures were elucidated based on physical data analysis, including 1D and 2D NMR, HRMS, UV, IR, and X-ray diffraction. The structure of the known compound 4was confirmed by single-crystal X-ray diffraction data. These compounds can be divided into furanolabdane (1–10), tetrahydrofuranolabdane (11–15), lactonelabdane (16–23), labdane (24–29), and seco-labdane (30–38) type diterpenoids. All compounds were screened by lipopolysaccharide (LPS)-induced nitric acid (NO) production in RAW264.7 cells to evaluate anti-inflammatory effects. Compounds 1, 5, 10–13, 16–19, 31–33, and 38inhibited NO production with IC50values lower than 50 μM, with compound 30being the most active, with an IC50value of 3.9 ± 1.7 μM. Further studies show that compound 30inhibits pro-inflammatory cytokine production and IKK α/β phosphorylation and restores the IκB expression levels in the NF-κB signaling pathway.

Two new 9,10-seco and etherified abietane-type diterpenoids were isolated from Callicarpa bodinieri, and their structure were elucidated by detailed spectrometry data analysis and DP4+ NMR calculation methods.

Composite solid electrolytes (CSEs) are regarded as one of the most promising candidates for all-solid-state lithium metal batteries (ASSLMBs) due to inherited desirable features from both ceramic and polymer materials. However, poor interfacial contact/compatibility between the electrodes and solid electrolytes remains a critical challenge. In this work, we prepare a flexible CSE composed of polyoxyethylene (PEO)–perovskite composite with a layer of PEO on either side. This PEO|PEO–perovskite|PEO structure prevents direct contact between the perovskite and lithium metal at the anode side, avoiding the undesired reaction between the two materials (Ti4++ Li → Ti3++ Li+). Moreover, the design incorporating the PEO surface on either side enables superb contact between the electrolyte and the electrodes and buffers the change in electrolyte volume from the cathode and lithium metal during repeated cycling, resulting in low interfacial resistances and excellent cycling stability. Meanwhile, perovskite inorganic electrolyte Li0.33La0.557TiO3(LLTO) 3D nanofiber networks formed by electrospinning enable the CSE to achieve enhanced mechanical strength and high ionic conductivity of 0.16 mS cm–1at 24 °C. As a result, a Li|PEO–LiTFSI–LLTO|Li symmetric cell remains stable after 400 h of operation without short-circuiting. Most notably, a Li|PEO–LiTFSI–LLTO|LiFePO4full battery is capable of delivering a high capacity of 135.0 mAh g–1even at 2 C with a retention rate of 79.0% after 300 cycles at 60 °C. These results demonstrate that the integrated sandwich structure proposed in this work is effective in developing high-performance composite solid electrolytes for ASSLMBs.

Thermally conductive glass fibers cloth/spherical boron nitride fillers/epoxy (GFs/BN/epoxy) laminated composites with excellent electrical insulation properties were fabricated by blending-impregnation followed by hot compression method. Epichlorohydrin (ECH) was successfully grafted onto the surface of GFs (f-GFs), in favor of improving the mechanical properties of the f-GFs/epoxy laminated composites. For a given spherical BN fillers loading, GBN-100 with relatively larger particle size was more benefit for enhancing the thermal conductivities of the BN/epoxy composites. Meantime, thermal conductivity coefficient (λ) values of the f-GFs/GBN-100/epoxy laminated composites were gradually enhanced with the increasing addition of GBN-100 fillers. When the mass fraction of GBN-100 fillers was 20 wt%, the λin vertical (λ⊥) and parallel (λ∥) of the f-GFs/GBN-100/epoxy laminated composites was the maximum of 1.21 and 3.55 W m−1K−1, about 3 and 6 times than that of the f-GFs/epoxy laminated composites (λ⊥of 0.41 W m−1K−1and λ∥of 0.66 W m−1K−1), respectively, and much higher than that of pure epoxy matrix (0.23 W m−1K−1). Meantime, the surface resistivity and breakdown strength of the f-GFs/GBN-100/epoxy laminated composites with 20 wt% GBN-100 fillers was respectively decreased to 5.1*1014 Ω and 7 KV mm−1, but still maintained excellent electrical insulation properties.

Reservoir history matching represents a crucial stage in the reservoir development process and purposes to match model predictions with various observed field data, including production, seismic, and electromagnetic data. In contrast to the traditional manual approach, automatic history matching (AHM) significantly reduces the workload of reservoir engineers by automatically tuning the reservoir model parameters. AHM can be viewed as an automated solution to an inverse problem, and the selection of optimization algorithms is crucial for achieving effective model matching. However, the optimization process requires running numerous simulations. Surrogate models, achieved through simplification or approximation of the realistic model, offer a significant reduction in computational costs during the simulation process. In this paper, we provide an overview of commonly prevalent optimization algorithms and surrogate models in the AHM process, presenting the latest advancements in these methods. We analyze the strengths and limitations of these approaches and discuss the future challenges and directions of AHM, aiming to provide valuable references for further research and applications in this field.

Alloy steel and stainless-steel possess properties such as high strength, easy processing and outstanding mechanical properties after cadmium electroplating. They are widely used in aerospace, automotive and construction fields. However, the above steel parts are prone to be susceptible to hydrogen embrittlement, corrosion and other aging phenomena, resulting in the reduction of the flight safety factor. In this work, based on the actual situation of corrosion of the cadmium plating layer of cargo door rods and boarding gate/service hatch door rods, the cadmium acetate (short for (CH3COO)2Cd) leads to the failure of the jam nuts and locking device assembly, the cause and mechanism of the corrosion in the storage environment are analysed. Compared with the slightly corrosion jam nuts (19.18 kN and 370 HVI), the tensile property and hardness of the jam nuts with serious corrosion respectively decreased to 17.39 kN and 417 HVI, by 10.10% and 3.8%, which will reduce performance impacts on the safe flight and daily maintenance of aircraft. By improving the warehouse storage environment and operators’ specification documents, these problems have been avoided, and experience has been provided for parts anti-corrosion and batch production of airliner route operation.

During the development of carbonate reservoirs, the risk of bottom water invasion is a frequent concern. Pore-scale simulation methods are commonly acknowledged as effective tools for investigating the dynamics involved in water invasion mechanisms. Despite extensive research on gas-water two-phase flow, few studies have investigated reservoirs with interlayers, which can remarkably affect assessments of water invasion. Three models were designed to study the effects of different interlayer distributions on flow behavior. A mathematical model based on the volume of fluid (VOF) method was employed to describe variations in water saturation. The four primary influencing factors (interlayer distribution, gravity, pressure difference, and wettability) were studied based on simulations. The accuracy of the model was validated through comparisons with microfluidic visualization experiments. Compared to the model without interlayers, the models with semi-permeable and semi-sealed interlayers reduced the risk of water invasion, resulting in slower upward water saturation rates and delayed water breakthrough times. Neglecting gravity would introduce errors of up to 5.6% in water saturation and 24.2% in water breakthrough time for the models with interlayers. Controlling the pressure difference within 1.5 MPa/100 m would effectively reduce the produced water-gas ratio and delay the water breakthrough time. The water invasion behavior in the models with interlayers was highly sensitive to contact angles in the range of 50°–60°, while its effect on the model without interlayers was relatively small. Field-scale water invasion dynamics with examples from the Yuanba (YB) gas field in the Sichuan Basin, China, were consistent with the pore-scale simulation results. This work provides fundamental support for and valuable insights into the development of similar gas reservoirs, offering a strong foundation for future endeavors in this field.

A simulation study was carried out to investigate the temporal evolution of H2S in the Huangcaoxia underground gas storage (UGS), which is converted from a depleted sulfur-containing gas field. Based on the rock and fluid properties of the Huangcaoxia gas field, a multilayered model was built. The upper layer Jia-2 contains a high concentration of H2S (27.2 g/m3), and the lower layer Jia-1 contains a low concentration of H2S (14.0 mg/m3). There is also a low-permeability interlayer between Jia-1 and Jia-2. The multi-component fluid characterizations for Jia-1 and Jia-2 were implemented separately using the Peng-Robinson equation of state in order to perform the compositional simulation. The H2S concentration gradually increased in a single cycle and peaked at the end of the production season. The peak H2S concentration in each cycle showed a decreasing trend when the recovery factor (RF) of the gas field was lower than 70%. When the RF was above 70%, the peak H2S concentration increased first and then decreased. A higher reservoir RF, a higher maximum working pressure, and a higher working gas ratio will lead to a higher H2S removal efficiency. Similar to developing multi-layered petroleum fields, the operation of multilayered gas storage can also be divided into multi-layer commingled operation and independent operation for different layers. When the two layers are combined to build the storage, the sweet gas produced from Jia-1 can spontaneously mix with the sour gas produced from Jia-2 within the wellbore, which can significantly reduce the overall H2S concentration in the wellstream. When the working gas volume is set constant, the allocation ratio between the two layers has little effect on the H2S removal. After nine cycles, the produced gas’s H2S concentration can be lowered to 20 mg/m3. Our study recommends combining the Jia-2 and Jia-1 layers to build the Huangcaoxia underground gas storage. This plan can quickly reduce the H2S concentration of the produced gas to 20 mg/m3, thus meeting the gas export standards as well as the HSE (Health, Safety, and Environment) requirements in the field. This study helps the engineers understand the H2S removal for sulfur-containing UGS as well as provides technical guidelines for converting other multilayered sour gas fields into underground storage sites.

Fungal drug resistance is a major health threat, and reports of clinical resistance worldwide are becoming increasingly common. In a research program to discover new molecules to help overcome this problem, 14 new lanostane-type triterpenoids, gibbosicolids A–G (2–8) and gibbosic acids I–O (9–15), were isolated from the fruiting bodies of Ganoderma gibbosum, along with seven known triterpenoid derivatives. These compounds featured high levels of oxidation, epimerization, and γ-lactonization. Structures were elucidated by comprehensive spectroscopic analyses and HRMS data. Absolute configurations were assigned based on quantum chemical calculations, including calculated chemical shift with DP4+ analysis, coupling constants, and electronic circular dichroism (ECD) methods. Results show that the calculated NMR with DP4+ analysis could not reliably establish the overall spatial configuration of molecules possessing independent and free-rotational stereoclusters. All these compounds significantly increased the sensitivity of fluconazole (FLC)-resistant C. albicansto FLC. Compounds 2, 5, 9, 12, 16, 17, and 21exhibited strong antifungal activity against FLC-resistant C. albicanswhen combined with FLC, with MIC50values ranging from 3.8 to 8.8 μg/mL.

Natural products (NPs) are a promising source of anti-inflammatory molecules for the development of drugs. Despite there being an abundance of reports of large numbers of NPs having bioactivity in preliminary cell-based assays of anti-inflammatory potential, their further optimization and exploration are limited by the lack of a comprehensive understanding of their effective scaffold structure or biological targets. To facilitate target-based studies of anti-inflammatory NPs, the details of 665 NPs reported to have anti-inflammatory activity were extracted from the literature and compiled into a data set we termed InflamNat. The physicochemical properties of the NPs were analyzed, and the distribution of their structures and scaffolds is presented. A compound-target network was constructed from data in the PubChem Bioassay database. The results demonstrated that, compared to natural anticancer compounds in the NPACT database, compounds from the InflamNat data set contained a comparable distribution of compound types but with a higher proportion satisfying Lipinski’s rule. The all-atom structures and scaffold of the compounds were diverse and barely convergent, with flavonoids and triterpenoids being the groups with the greatest abundance. The biological targets of the InflamNat compounds were identified as belonging to a variety of protein families that had varied function. Seventy-two percent of InflamNat compounds involved in the network were identified as having more than one biological target, highlighting the potential for multitarget anti-inflammatory drug development. In conclusion, anti-inflammatory NPs provide a good library for the screening of target-based leads or fragment-based drug design. Thus, elucidation of their biological targets is fundamental for either a specific single-target or multitarget drug development strategy. Meanwhile, a large proportion of the chemical space of anti-inflammatory NPs is still unexplored, with novel active scaffolds remaining to be discovered.

The zinc–bromine flow battery (ZBFB) is regarded as one of the most promising candidates for large‐scale energy storage owing to its high energy density and low cost. However, because of the large internal resistance and poor electrocatalytic activity of graphite‐ or carbon‐felt electrodes, conventional ZBFBs usually can only be operated at a relatively low current density, which limits their widespread application. Herein, we propose an asymmetrical cell by replacing the conventional thick felt electrode with a thin and electrocatalytically active carbon‐paper (CP) electrode interfacing with a flow‐field structure. With the enhanced electrocatalytic activity of CP for the Br2/Br−redox reaction and the reduced internal resistance of the thinner electrode, the ZBFB with this newly proposed structure exhibits an energy efficiency of up to 83.5 % at a current density of 40 mA cm−2, much higher than that with a graphite‐felt electrode of only 73.0 %. Remarkably, the battery can even be operated at a high current density up to 100 mA cm−2while maintaining an energy efficiency of more than 70 %, demonstrating an excellent rate capability. Improved battery design: The performance of zinc–bromine flow batteries is greatly enhanced by replacing the conventional thick graphite‐felt (GF) electrode with a thin carbon‐paper (CP) electrode interfacing a flow‐field structure, which results from enhanced Br2/Br−reaction kinetics and reduced internal resistance provided by the CP electrode.

Fe2O3‐based catalysts have been developed to achieve a low overpotential and a long cycle life for nonaqueous Li–O2batteries. However, previous studies focus mainly on nanoparticles or nanoflakes, which have shown limited improvements for battery performance. Here, paramecium‐like Fe2O3nanotubes (FNTs) are synthesized by a hard‐template method and applied as the catalyst in a nonaqueous Li–O2battery. The large specific surface area and unique tubular structure of the FNTs allow the nonaqueous Li–O2battery to deliver a high capacity of 6000 mAh g−1at a discharge current density of 500 mA g−1with a low discharge and charge overpotential of approximately 0.19 and 0.85 V, respectively. Moreover, the battery can be operated at a discharge current density as high as 1000 mA g−1with a capacity of 3940 mAh g−1and demonstrates an excellent rate capability. The prepared catalyst enables the battery to maintain the discharge capacity and Coulombic efficiency without any degradation for 150 cycles at 500 mA g−1with a fixed capacity of 500 mAh g−1, which is 110 more cycles than the battery without the catalyst. Cost‐efficient catalyst for Li–O2batteries: Paramecium‐like Fe2O3nanotubes are synthesized using a hard‐template method. As a catalyst in a nonaqueous Li–O2battery it can deliver a very high capacity. The discharge capacity and the Coulombic efficiency can be maintained at a lower fixed discharge capacity without any degradation for 150 cycles. SP=Super P.

The N-terminal tail of histone H4 is an indispensable mediator for inter-nucleosome interaction, which is required for chromatin fiber condensation. H4K16 acetylation (H4K16Ac) activates gene transcription by influencing both chromatin structure and interplay with nonhistone proteins. To understand the influence of H4K16Ac on inter-nucleosome interaction, we performed a simulation study for the H4 tail in the context of two nucleosomes in neighboring unit cells in the crystal structure. The binding conformation of H4 tail with/without K16Ac was sampled by replica exchange with solute tempering, and the free energy landscape was explored by metadynamics. The results indicate two important features of H4K16: 1) it is the first button to anchor the H4 tail on the adjacent nucleosome; and 2) it is the only acetylation site interacting with the acidic patch. H4K16Ac disrupts the electrostatic interactions of K16, weakens H4 tail-acidic patch binding, and significantly increases H4 tail conformation diversity. Our study suggests that H4K16Ac directly reduces the inter-nucleosome interaction mediated by the H4 tail, which might further encourage the binding of nonhistone proteins on the acidic patch.

Epigenetic modulators play an increasingly crucial role in the treatment of various diseases. In this case, it is imperative to systematically investigate the activity of these agents and understand their influence on the entire epigenetic regulatory network rather than solely concentrate on individual targets. This work introduces MT-EpiPred, a multitask learning method capable of predicting the activity of compounds against 78 epigenetic targets. MT-EpiPred demonstrated outstanding performance, boasting an average auROC of 0.915 and the ability to handle few-shot targets. In comparison to the existing method, MT-EpiPred not only expands the target pool but also achieves superior predictive performance with the same data set. MT-EpiPred was then applied to predict the epigenetic target of a newly synthesized compound (1), where the molecular target was unknown. The method identified KDM4D as a potential target, which was subsequently validated through an in vitroenzyme inhibition assay, revealing an IC50of 4.8 μM. The MT-EpiPred method has been implemented in the web server MT-EpiPred (http://epipred.com), providing free accessibility. In summary, this work presents a convenient and accurate tool for discovering novel small-molecule epigenetic modulators, particularly in the development of selective inhibitors and evaluating the impact of these inhibitors over a broad epigenetic network.

Histone tails play an important role in gene transcription and expression. We present here a systematic computational study of the role of histone tails in the nucleosome, using replica exchange molecular dynamics simulations with an implicit solvent model and different well-established force fields. We performed simulations for all four histone tails, H4, H3, H2A, and H2B, isolated and with inclusion of the nucleosome. The results confirm predictions of previous theoretical studies for the secondary structure of the isolated tails but show a strong dependence on the force field used. In the presence of the entire nucleosome for all force fields, the secondary structure of the histone tails is destabilized. Specific contacts are found between charged lysine and arginine residues and DNA phosphate groups and other binding sites in the minor and major DNA grooves. Using cluster analysis, we found a single dominant configuration of binding to DNA for the H4 and H2A histone tails, whereas H3 and H2B show multiple binding configurations with an equal probability. The leading stabilizing contribution for those binding configurations is the attractive interaction between the positively charged lysine and arginine residues and the negatively charged phosphate groups, and thus the resulting charge neutralization. Finally, we present results of molecular dynamics simulations in explicit solvent to confirm our conclusions. Results from both implicit and explicit solvent models show that large portions of the histone tails are not bound to DNA, supporting the complex role of these tails in gene transcription and expression and making them possible candidates for binding sites of transcription factors, enzymes, and other proteins.