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result(s) for
"Zhu, Haoyu"
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Extending the low-temperature operation of sodium metal batteries combining linear and cyclic ether-based electrolyte solutions
2022
Nonaqueous sodium-based batteries are ideal candidates for the next generation of electrochemical energy storage devices. However, despite the promising performance at ambient temperature, their low-temperature (e.g., < 0 °C) operation is detrimentally affected by the increase in the electrolyte resistance and solid electrolyte interphase (SEI) instability. Here, to circumvent these issues, we propose specific electrolyte formulations comprising linear and cyclic ether-based solvents and sodium trifluoromethanesulfonate salt that are thermally stable down to −150 °C and enable the formation of a stable SEI at low temperatures. When tested in the Na||Na coin cell configuration, the low-temperature electrolytes enable long-term cycling down to −80 °C. Via ex situ physicochemical (e.g., X-ray photoelectron spectroscopy, cryogenic transmission electron microscopy and atomic force microscopy) electrode measurements and density functional theory calculations, we investigate the mechanisms responsible for efficient low-temperature electrochemical performance. We also report the assembly and testing between −20 °C and −60 °C of full Na||Na
3
V
2
(PO
4
)
3
coin cells. The cell tested at −40 °C shows an initial discharge capacity of 68 mAh g
−1
with a capacity retention of approximately 94% after 100 cycles at 22 mA g
−1
.
The low-temperature operation of non-aqueous sodium-based batteries is affected by the properties of the electrolyte. Here the authors propose specific electrolyte formulations that are thermally stable down to −150 °C and enable a stable electrode|electrolyte interface at low temperatures.
Journal Article
Electrochemically induced amorphous-to-rock-salt phase transformation in niobium oxide electrode for Li-ion batteries
2022
Intercalation-type metal oxides are promising negative electrode materials for safe rechargeable lithium-ion batteries due to the reduced risk of Li plating at low voltages. Nevertheless, their lower energy and power density along with cycling instability remain bottlenecks for their implementation, especially for fast-charging applications. Here, we report a nanostructured rock-salt Nb
2
O
5
electrode formed through an amorphous-to-crystalline transformation during repeated electrochemical cycling with Li
+
. This electrode can reversibly cycle three lithiums per Nb
2
O
5
, corresponding to a capacity of 269 mAh g
−1
at 20 mA g
−1
, and retains a capacity of 191 mAh g
−1
at a high rate of 1 A g
−1
. It exhibits superb cycling stability with a capacity of 225 mAh g
−1
at 200 mA g
−1
for 400 cycles, and a Coulombic efficiency of 99.93%. We attribute the enhanced performance to the cubic rock-salt framework, which promotes low-energy migration paths. Our work suggests that inducing crystallization of amorphous nanomaterials through electrochemical cycling is a promising avenue for creating unconventional high-performance metal oxide electrode materials.
Intercalation-type metal oxides are promising anodes for Li-ion batteries but suffer from low energy and power density together with cycling instability. A nanostructured rock-salt Nb
2
O
5
formed via amorphous-to-crystalline transformation during cycling with Li
+
is shown to exhibit enhanced performance.
Journal Article
A Fivefold Maximum Drug-Likeness Strategy for Prioritizing Antibacterial Candidates Against Escherichia coli
Background/Objectives: Early-stage antibacterial discovery requires balancing activity with broader developability-related properties. This study developed a Fivefold Maximum Drug-Likeness strategy (5F-MDL) as a multidimensional, developability-aware framework for prioritizing antibacterial candidates against Escherichia coli (E. coli). Methods: An ensemble of endpoint-specific deep learning models was used to construct a 33-dimensional predicted property spectrum. Approximately 16 million commercially available molecules were screened by comparing their normalized property profiles with those of clinically approved cephalosporin reference drugs. Fifteen top-ranked candidates were selected for experimental evaluation. Antibacterial activity was assessed by disk diffusion, minimum inhibitory concentration (MIC), and minimum bactericidal concentration (MBC) assays. Molecular docking, molecular dynamics simulations, MM-PBSA analysis, and a Bocillin-FL competition labeling assay were used as target-related supportive analyses. Results: Among the 15 prioritized candidates, three compounds showed measurable antibacterial activity against E. coli ATCC 25922. M2 showed the most favorable in vitro profile among the active candidates, with an MIC of 25.6 µg/mL and an MBC of 51.2 µg/mL, although its potency remained weaker than that of cefuroxime. Docking, molecular dynamics, and MM-PBSA analyses suggested that M2 could maintain a relatively stable noncovalent interaction pattern within the modeled PBP2 pocket, and the Bocillin-FL assay showed that M2 reduced fluorescent probe labeling of PBP2 in vitro. Conclusions: These findings provide preliminary proof-of-concept support for 5F-MDL as a multidimensional prioritization strategy for early-stage antibacterial candidate selection. M2 should be regarded as a preliminary antibacterial hit for further optimization rather than as a validated lead compound. Broader applicability, comparative advantage, and mechanistic relevance require further validation using larger candidate sets, resistant clinical isolates, systematic benchmarking, and direct target-validation experiments.
Journal Article
Drug-likeness prioritised selection identifies anti- Escherichia coli candidates confirmed by molecular docking, dynamics simulations, and antibacterial assays
by
Shi, Wei
,
Yu, Beibei
,
Xu, Lu
in
Anti-Bacterial Agents - chemical synthesis
,
Anti-Bacterial Agents - chemistry
,
Anti-Bacterial Agents - pharmacology
2026
To address the imbalance between antibacterial potency and developability in cephalosporin discovery against
, we developed a comprehensive screening strategy guided by the principle of maximum drug-likeness. An integrated evaluation framework was established, consisting of 33 independent predictive submodels across five dimensions: physicochemical properties, pharmacokinetics, safety, efficacy, and stability. This framework was combined with a five-fold property-spectrum scoring mechanism (
) to enable multidimensional and quantitative prioritisation of candidates based on overall developability. Application of this strategy to the eMolecules library yielded 15 high-potential candidates. Experimental results showed compound M3 as the lead molecule, exhibiting notable antibacterial activity against
(minimum inhibitory concentration [MIC] = 16 μg/mL). Molecular analyses further demonstrated that M3 achieved superior binding stability relative to the reference drug Cefaclor through a multimodal, high-affinity interaction network with the target protein. This strategy reduces late-stage attrition risk and provides a robust paradigm for rational antibacterial drug discovery.
Journal Article
A case report on SMARCA4 deficient cervical adenocarcinoma with high-grade squamous intraepithelial lesion
2025
SMARCA4-deficient cervical adenocarcinoma is an exceedingly rare and aggressive subtype of cervical malignancy that presents with clinicopathological features mimicking other types of cervical cancer, leaving no established treatment protocols available. This report describes a case of a 50-year-old woman in perimenopause who presented with an increase in vaginal discharge, discomfort in the external genitalia, and bleeding after intercourse. The imaging examination revealed a cervical mass accompanied by enlarged lymph nodes in the pelvic cavity. A cervical biopsy confirmed adenocarcinoma, with an initial clinical stage classified as International Federation of Gynecology and Obstetrics (FIGO) 2018 stage IIA1. The patient underwent a radical hysterectomy and pelvic lymph node dissection (PLND), during which it was found that the tumor had involved pelvic lymph nodes. The revised staging was Stage IIIC1. According to the postoperative pathologic analysis, the woman was diagnosed as adenocarcinoma with a poorly differentiated grade and with myoepithelial differentiation features. Immunohistochemical analysis supported the diagnosis of the SMARCA4-deficient adenocarcinoma that was accompanied by high-grade squamous intraepithelial lesion (HSIL) in its surroundings, indicating the presence of two distinct types of lesions. Postoperative review after one month revealed multiple lymph node metastases in the left neck. Pathological examination confirmed it as distant metastasis from cervical adenocarcinoma, ultimately leading to a diagnosis of pT1N1M1 (IVB stage) cervical cancer. Following a six-cycle treatment regimen with cadonilimab, paclitaxel, and cisplatin, the lymph nodes in the neck demonstrated a significant reduction, indicating a preliminary positive response. In this case, SMARCA4-deficient cervical adenocarcinoma was characterized by significantly high invasive potential, early metastasis, and heterogeneity, indicating the significance of early detection and molecular pathological diagnosis in guiding personalized treatment strategies. Immunotherapy combined with chemotherapy may offer a new therapeutic approach for this rare type of cancer.
Journal Article
Skull morphology diverges between urban and rural populations of red foxes mirroring patterns of domestication and macroevolution
2020
Human activity is drastically altering the habitat use of natural populations. This has been documented as a driver of phenotypic divergence in a number of wild animal populations. Here, we show that urban and rural populations of red foxes ( Vulpes vulpes ) from London and surrounding boroughs are divergent in skull traits. These changes are primarily found to be involved with snout length, with urban individuals tending to have shorter and wider muzzles relative to rural individuals, smaller braincases and reduced sexual dimorphism. Changes were widespread and related to muscle attachment sites and thus are likely driven by differing biomechanical demands of feeding or cognition between habitats. Through extensive sampling of the genus Vulpes , we found no support for phylogenetic effects on skull morphology, but patterns of divergence found between urban and rural habitats in V. vulpes quantitatively aligned with macroevolutionary divergence between species. The patterns of skull divergence between urban and rural habitats matched the description of morphological changes that can occur during domestication. Specifically, urban populations of foxes show variation consistent with ‘domestication syndrome’. Therefore, we suggest that occurrences of phenotypic divergence in relation to human activity, while interesting themselves, also have the potential to inform us of the conditions and mechanisms that could initiate domestication. Finally, this also suggests that patterns of domestication may be developmentally biased towards larger patterns of interspecific divergence.
Journal Article
Study on overburden rock structure characteristics and surrounding rock control technology of island working face
2024
Based on the background of ZF2822 island working face in Xiagou Coal Mine, the characteristics of overburden fracture structure and surrounding rock control technology of island working face are explored by means of theoretical analysis, numerical simulation and field measurement. The results show that the ten morphological structures of the main roof fracture can be divided into four typical symmetrical structures and six asymmetric structures. According to the stress calculation formula of the key block B to the coal pillar, the stress characteristics of the 10 structures are classified and the risk classification is carried out. Four typical structures (a), (b), (c) and (d) were constructed to simulate the stress and strain characteristics of surrounding rock. The overlying strata subsidence displacement values of (a), (b), (c) and (d) at the roadway are 1.75 m, 1.5 m, 0.8 m and 0.6 m respectively, and the maximum stresses are 26.6 MPa, 19.5 MPa, 15.5 MPa and 10.0 MPa respectively, (a) > (b) > (c) > (d). Therefore, the surrounding rock control technology of gob-side roadway in island working face is put forward, the fracture structure of basic roof is determined and the reasonable applicable type of gob-side roadway is selected. The results after pressure relief show that the average daily microseismic energy of ZF2822 working face after pressure relief is 0.87 × 10
4
J, which is about 42.38% lower than that of April. The average stress is 1.13 MPa lower than that of the mining before the pressure relief area, and the decrease is 22.42%. It shows that the pressure relief has played a very good effect and provides a reference for the same type of mine.
Journal Article
Low-Cost Microbolometer Type Infrared Detectors
2020
The complementary metal oxide semiconductor (CMOS) microbolometer technology provides a low-cost approach for the long-wave infrared (LWIR) imaging applications. The fabrication of the CMOS-compatible microbolometer infrared focal plane arrays (IRFPAs) is based on the combination of the standard CMOS process and simple post-CMOS micro-electro-mechanical system (MEMS) process. With the technological development, the performance of the commercialized CMOS-compatible microbolometers shows only a small gap with that of the mainstream ones. This paper reviews the basics and recent advances of the CMOS-compatible microbolometer IRFPAs in the aspects of the pixel structure, the read-out integrated circuit (ROIC), the focal plane array, and the vacuum packaging.
Journal Article
Preparation of MnOx/CC Electrode by One-Step Electrodeposition for Electrochemical Detection of Cd2+ in Water
2025
Transition metal oxides (e.g., MnOx) can effectively promote the redox reactions of heavy metal ions through abundant valence changes. However, relatively few studies have been conducted on the application of MnOx for the detection of Cd2+ without pre-enrichment conditions. For this reason, in this study, MnOx was grown in situ on a carbon cloth substrate by one-step electrodeposition. The effect of the valence composition of MnOx and its variation on the Cd2+ without pre-enrichment detection performance was systematically investigated. The morphology, structure, and chemical composition of the materials were fully characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The results show that the deposition of MnOx not only significantly increased the active surface area of the electrodes but also facilitated electron transfer through the valence transition of Mn2+/Mn3+↔Mn3+/Mn4+. The detection of Cd2+ in water samples can be successfully achieved without pre-enrichment, and the electrode has good stability and reproducibility. This study provides a new design idea for applying MnOx electrodes in Cd2+ detection without pre-enrichment and provides a reference for further optimization of electrochemical sensors.
Journal Article
A High‐Entropy Single‐Atom Catalyst Toward Oxygen Reduction Reaction in Acidic and Alkaline Conditions
2024
The design of high‐entropy single‐atom catalysts (HESAC) with 5.2 times higher entropy compared to single‐atom catalysts (SAC) is proposed, by using four different metals (FeCoNiRu‐HESAC) for oxygen reduction reaction (ORR). Fe active sites with intermetallic distances of 6.1 Å exhibit a low ORR overpotential of 0.44 V, which originates from weakening the adsorption of OH intermediates. Based on density functional theory (DFT) findings, the FeCoNiRu‐HESAC with a nitrogen‐doped sample were synthesized. The atomic structures are confirmed with X‐ray photoelectron spectroscopy (XPS), X‐ray absorption (XAS), and scanning transmission electron microscopy (STEM). The predicted high catalytic activity is experimentally verified, finding that FeCoNiRu‐HESAC has overpotentials of 0.41 and 0.37 V with Tafel slopes of 101 and 210 mVdec−1 at the current density of 1 mA cm−2 and the kinetic current densities of 8.2 and 5.3 mA cm−2, respectively, in acidic and alkaline electrolytes. These results are comparable with Pt/C. The FeCoNiRu‐HESAC is used for Zinc–air battery applications with an open circuit potential of 1.39 V and power density of 0.16 W cm−2. Therefore, a strategy guided by DFT is provided for the rational design of HESAC which can be replaced with high‐cost Pt catalysts toward ORR and beyond. This study introduces high‐entropy single‐atom catalysts (HESAC) incorporating four metals in FeCoNiRu‐HESAC. The catalyst is predicted to have an ORR overpotential of 0.44 V, which is verified experimentally to be 0.41 V (acidic electrolyte) and 0.37 V (alkaline electrolyte). A Zinc–air battery based on this catalyst achieves an open circuit potential of 1.39 V and a power density of 0.16 W cm−2.
Journal Article