A Method for Predicting the Melting Temperature of Ionic Compounds.

Predicting the melting temperature of materials has always been a topic of great concern. This article proposes an alternative model for determining the melting temperature of materials based on the main idea of the Lindemann melting criterion combined with the first-principles calculations of density functional theory. To verify the accuracy of the melting model, this article selected typical ionic crystals of MgO and 10 alkali metal halides as the validation objects. The calculation results indicate that the melting temperature of the MgO crystals and I-VII compounds is in good agreement with the experimental results.

Hydrogen sulfide mitigates memory impairments via the restoration of glutamatergic neurons in a mouse model of hemorrhage shock and resuscitation.

Impaired long-term memory, a complication of traumatic stress including hemorrhage shock and resuscitation (HSR), has been reported to be associated with multiple neurodegenerations. The ventral tegmental area (VTA) participates in both learned appetitive and aversive behaviors. In addition to being prospective targets for the therapy of addiction, depression, and other stress-related diseases, VTA glutamatergic neurons are becoming more widely acknowledged as powerful regulators of reward and aversion. This study revealed that HSR exposure induces memory impairments and decreases the activation in glutamatergic neurons, and decreased ß power in the VTA. We also found that optogenetic activation of glutamatergic neurons in the VTA mitigated HSR-induced memory impairments, and restored ß power. Moreover, hydrogen sulfide (H2S), a gasotransmitter with pleiotropic roles, has neuroprotective functions at physiological concentrations. In vivo, H2S administration improved HSR-induced memory deficits, elevated c-fos-positive vesicular glutamate transporters (Vglut2) neurons, increased ß power, and restored the balance of γ-aminobutyric acid (GABA) and glutamate in the VTA. This work suggests that glutamatergic neuron stimulation via optogenetic assay and exogenous H2S may be useful therapeutic approaches for improving memory deficits following HSR.

Palladium/NBE-Catalyzed Regioselective C-H Silylation: Access to Divergent Silicon-Containing Indoles.

A palladium/norbornene (NBE)-catalyzed regioselective C-H silylation of free NH-indoles is reported. This protocol uses Pd(OAc)2 as the catalyst and Cu(OAc)2 as the oxidant, and the reaction relies on the control of NBE as a switch. The reaction tolerates various functional groups, and a series of silicon-containing indoles were directly synthesized in 30%-94% yields.

Synthesis of Fluoren-9-ones via Pd-Catalyzed Annulation of 2-Iodobiphenyls with Vinylene Carbonate.

A palladium-catalyzed reaction for intermolecular selective C-H cyclocarbonylation of 2-iodobiphenyls is described. Intriguingly, the vinylene carbonate acts as a carbon monoxide transfer agent to enable the annulation reaction. Moreover, as a versatile synthon, fluoren-9-one can be transformed into a variety of functionalized organic molecules, such as [1,1'-biphenyl]-2-carboxylic acid, 1'H,3'H-spiro[fluorene-9,2'-perimidine] and N-tosylhydrazones.

Band Structure Optimized by Electron-Acceptor Cations for Sensitive Perovskite Single Crystal Self-Powered Photodetectors.

Low-dimensional perovskites afford improved stability against moisture, heat, and ionic migration. However, the low dimensionality typically results in a wide bandgap and strong electron-phonon coupling, which is undesirable for optoelectronic applications. Herein, semiconducting A-site organic cation engineering by electron-acceptor bipyridine (bpy) cations (2,2'-bpy2+ and 4,4'-bpy2+) is employed to optimize band structure in low-dimensional perovskites. Benefiting from the merits of lower lowest unoccupied molecular orbital (LUMO) energy for 4,4'-bpy2+ cation, the corresponding (4,4'-bpy)PbI4 is endowed with a smaller bandgap (1.44 eV) than the (CH3NH3)PbI3 (1.57 eV) benchmark. Encouragingly, an intramolecular type II band alignment formation between inorganic Pb-I octahedron anions and bpy2+ cations favors photogenerated electron-hole pairs separation. In addition, a shortening distance between inorganic Pb-I octahedral chains in (4,4'-bpy)PbI4 single crystal (SC) can effectively promote carrier transfer. As a result, a self-powered photodetector based on (4,4'-bpy)PbI4 SC exhibits 131 folds higher on/off ratio (3807) than the counterpart of (2,2'-bpy)2Pb3I10 SC (29). The presented result provides an effective strategy for exporting novel organic cation-based low-dimensional perovskite SC for high-performance optoelectronic devices.

Pd(II)-Catalyzed tandem selective dehydrogenative [4+2] annulation of 2-methyl-1,3-cycloalkanediones with olefins.

A practical and effective palladium-catalyzed selective dehydrogenative [4+2] annulation of 2-methyl-1,3-cycloalkanediones with olefins was reported. The active 2-methylene-1,3-cycloalkanedione was in situ generated via Pd-catalyzed enolate oxidation processes, and it subsequently reacted with a wide variety of olefins to afford various polysubstituted dihydropyran derivatives in good to excellent yields.

Research on customer churn prediction and model interpretability analysis.

In recent years, with the continuous improvement of the financial system and the rapid development of the banking industry, the competition of the banking industry itself has intensified. At the same time, with the rapid development of information technology and Internet technology, customers' choice of financial products is becoming more and more diversified, and customers' dependence and loyalty to banking institutions is becoming less and less, and the problem of customer churn in commercial banks is becoming more and more prominent. How to predict customer behavior and retain existing customers has become a major challenge for banks to solve. Therefore, this study takes a bank's business data on Kaggle platform as the research object, uses multiple sampling methods to compare the data for balancing, constructs a bank customer churn prediction model for churn identification by GA-XGBoost, and conducts interpretability analysis on the GA-XGBoost model to provide decision support and suggestions for the banking industry to prevent customer churn. The results show that: (1) The applied SMOTEENN is more effective than SMOTE and ADASYN in dealing with the imbalance of banking data. (2) The F1 and AUC values of the model improved and optimized by XGBoost using genetic algorithm can reach 90% and 99%, respectively, which are optimal compared to other six machine learning models. The GA-XGBoost classifier was identified as the best solution for the customer churn problem. (3) Using Shapley values, we explain how each feature affects the model results, and analyze the features that have a high impact on the model prediction, such as the total number of transactions in the past year, the amount of transactions in the past year, the number of products owned by customers, and the total sales balance. The contribution of this paper is mainly in two aspects: (1) this study can provide useful information from the black box model based on the accurate identification of churned customers, which can provide reference for commercial banks to improve their service quality and retain customers; (2) it can provide reference for customer churn early warning models of other related industries, which can help the banking industry to maintain customer stability, maintain market position and reduce corporate losses.

Hemorrhagic Shock and Resuscitation Causes Excessive Dopaminergic Signaling in the mPFC and Cognitive Dysfunction.

Peri-operative hemorrhagic shock and resuscitation (HSR), a severe traumatic stress, is closely associated with post-operative anxiety, depression, and cognitive dysfunction, subsequently causing a serious burden on families and society. Following the co-release of corticotropin-releasing factor and catecholamine, traumatic stress activates dopaminergic neurons, increasing the addictive behavior and neurocognitive impairment risks. This study investigates the association between cognitive dysfunction and dopaminergic neurons in the mPFC under HSR conditions. This study established an HSR model by bleeding and re-transfusion in the mice. After HSR exposure, a dopamine D1 receptor antagonist, SKF-83566, was administered intraperitoneally for three consecutive days. Novel object recognition (NOR), conditioned fearing (FC), and conditioned place preference (CPP) were used to assess cognitive changes 16 days after HSR exposure. Local field potential (LFP) in the mPFC was also investigated during the novel object exploration. Compared with the mice exposed to sham, there was a significant decrease in the object recognition index, a reduction in context- and tone-related freezing time, an increase in CPP values, a downregulation of ß-power but upregulation of γ-power in the mPFC in the mice exposed to HSR. Moreover, the mice exposed to HSR showed significantly upregulated TH-positive cell number, cleaved caspase-1- and TH-positive cells, and interleukin (IL)-1ß/18 expression in the mPFC compared with sham; SKF-83566 could partially reverse these alternations. The HSR caused excessive dopaminergic signaling and cognitive dysfunction in the mPFC, a condition that might be ameliorated using a dopamine D1 receptor inhibitor.

NBE-Controlled Palladium-Catalyzed Intermolecular Selective C-H Silylation of Boronic Acids.

An efficient palladium-catalyzed intermolecular selective C-H silylation of boronic acids is described. The combination of palladium catalyst with copper oxidant enables ortho-selective C-H silylation by employing hexamethyldisilane as the trimethylsilyl source, which relies on the control of NBE derivatives as a switch, thus providing straightforward access to divergent organosilicon compounds.

NAD+ rescues aging-induced blood-brain barrier damage via the CX43-PARP1 axis.

Blood-brain barrier (BBB) function deteriorates during aging, contributing to cognitive impairment and neurodegeneration. It is unclear what drives BBB leakage in aging and how it can be prevented. Using single-nucleus transcriptomics, we identified decreased connexin 43 (CX43) expression in cadherin-5+ (Cdh5+) cerebral vascular cells in naturally aging mice and confirmed it in human brain samples. Global or Cdh5+ cell-specific CX43 deletion in mice exacerbated BBB dysfunction during aging. The CX43-dependent effect was not due to its canonical gap junction function but was associated with reduced NAD+ levels and mitochondrial dysfunction through NAD+-dependent sirtuin 3 (SIRT3). CX43 interacts with and negatively regulates poly(ADP-ribose) polymerase 1 (PARP1). Pharmacologic inhibition of PARP1 by olaparib or nicotinamide mononucleotide (NMN) supplementation rescued NAD+ levels and alleviated aging-associated BBB leakage. These findings establish the endothelial CX43-PARP1-NAD+ pathway's role in vascular aging and identify a potential therapeutic strategy to combat aging-associated BBB leakage with neuroprotective implications.

Moderate organic fertilizer substitution for partial chemical fertilizer improved soil microbial carbon source utilization and bacterial community composition in rain-fed wheat fields: current year.

Organic fertilizers can partially replace chemical fertilizers to improve agricultural production and reduce negative environmental impacts. To study the effect of organic fertilizer on soil microbial carbon source utilization and bacterial community composition in the field of rain-fed wheat, we conducted a field experiment from 2016 to 2017 in a completely randomized block design with four treatments: the control with 100% NPK compound fertilizer (N: P2O5: K2O = 20:10:10) of 750 kg/ha (CK), a combination of 60% NPK compound fertilizer with organic fertilizer of 150 kg/ha (FO1), 300 kg/ha (FO2), and 450 kg/ha (FO3), respectively. We investigated the yield, soil property, the utilization of 31 carbon sources by soil microbes, soil bacterial community composition, and function prediction at the maturation stage. The results showed that (1) compared with CK, organic fertilizer substitution treatments improved ear number per hectare (13%-26%), grain numbers per spike (8%-14%), 1000-grain weight (7%-9%), and yield (3%-7%). Organic fertilizer substitution treatments increased the total nitrogen, available nitrogen, available phosphorus, and soil organic matter contents by 26%, 102%, 12%, and 26%, respectively, compared with CK treatments. Organic fertilizer substitution treatments significantly advanced the partial productivity of fertilizers. (2) Carbohydrates and amino acids were found to be the most sensitive carbon sources for soil microorganisms in different treatments. Particularly for FO3 treatment, the utilization of ß-Methyl D-Glucoside, L-Asparagine acid, and glycogen by soil microorganisms was higher than other treatments and positively correlated with soil nutrients and wheat yield. (3) Compared with CK, organic fertilizer substitution treatments increased the relative abundance of Proteobacteria, Acidobacteria, and Gemmatimonadetes and decreased the relative abundance of Actinobacteria and Firmicutes. Interestingly, FO3 treatment improved the relative abundance of Nitrosovibrio, Kaistobacter, Balneimonas, Skermanella, Pseudomonas, and Burkholderia belonging to Proteobacteria and significantly boosted the relative abundance of function gene K02433 [the aspartyl-tRNA (Asn)/glutamyl-tRNA (Gln)]. Based on the abovementioned findings, we suggest FO3 as the most appropriate organic substitution method in rain-fed wheat fields.

Response of peanut plant and soil N-fixing bacterial communities to conventional and biodegradable microplastics.

Microplastics (MPs) occur and distribute widely in agroecosystems, posing a potential threat to soil-plant systems. However, little is known about their effects on legumes and N-fixing microbes. Here, we explored the effects of high-density polyethylene (HDPE), polystyrene (PS), and polylactic acid (PLA) on the growth of peanuts and soil N-fixing bacterial communities. All MPs treatments showed no phytotoxic effects on plant biomass, and PS and PLA even increased plant height, especially at the high dose. All MPs changed soil NO3--N and NH4+-N contents and the activities of urease and FDAse. Particularly, high-dose PLA decreased soil NO3--N content by 97% and increased soil urease activity by 104%. In most cases, MPs negatively affected plant N content, and high-dose PLA had the most pronounced effects. All MPs especially PLA changed soil N-fixing bacterial community structure. Symbiotic N-fixer Rhizoboales were greatly enriched by high-dose PLA, accompanied by the emergence of root nodulation, which may represent an adaptive strategy for peanuts to overcome N deficiency caused by PLA MPs pollution. Our findings indicate that MPs can change peanut-N fixing bacteria systems in a type- and dose-dependent manner, and biodegradable MPs may have more profound consequences for N biogeochemical cycling than traditional MPs.

A positive feedback cycle between the alarmin S100A8/A9 and NLRP3 inflammasome-GSDMD signalling reinforces the innate immune response in Candida albicans keratitis.

OBJECTIVE: Fungal keratitis is a severe sight-threatening ocular infection, without effective treatment strategies available now. Calprotectin S100A8/A9 has recently attracted great attention as a critical alarmin modulating the innate immune response against microbial challenges. However, the unique role of S100A8/A9 in fungal keratitis is poorly understood. METHODS: Experimental fungal keratitis was established in wild-type and gene knockout (TLR4-/- and GSDMD-/-) mice by infecting mouse corneas with Candida albicans. The degree of mouse cornea injuries was evaluated by clinical scoring. To interrogate the molecular mechanism in vitro, macrophage RAW264.7 cell line was challenged with Candida albicans or recombinant S100A8/A9 protein. Label-free quantitative proteomics, quantitative real-time PCR, Western blotting, and immunohistochemistry were conducted in this research. RESULTS: Herein, we characterized the proteome of mouse corneas infected with Candida albicans and found that S100A8/A9 was robustly expressed at the early stage of the disease. S100A8/A9 significantly enhanced disease progression by promoting NLRP3 inflammasome activation and Caspase-1 maturation, accompanied by increased accumulation of macrophages in infected corneas. In response to Candida albicans infection, toll-like receptor 4 (TLR4) sensed extracellular S100A8/A9 and acted as a bridge between S100A8/A9 and NLRP3 inflammasome activation in mouse corneas. Furthermore, the deletion of TLR4 resulted in noticeable improvement in fungal keratitis. Remarkably, NLRP3/GSDMD-mediated macrophage pyroptosis in turn facilitates S100A8/A9 secretion during Candida albicans keratitis, thus forming a positive feedback cycle that amplifies the proinflammatory response in corneas. CONCLUSIONS: The present study is the first to reveal the critical roles of the alarmin S100A8/A9 in the immunopathology of Candida albicans keratitis, highlighting a promising approach for therapeutic intervention in the future.

Application of a New M-shaped High Tibial Osteotomy Method: A Technical Note.

High tibial osteotomy (HTO) is used as an alternative to total knee arthroplasty in young patients with knee osteoarthritis. In the conventional HTO, if the distraction distance is large, the osteotomy section will be significantly separated, forming a large bone defect gap, which may lead to delayed healing or even nonunion. We treated a series of 10 patients with medial knee osteoarthritis by a novel M-shaped high tibial osteotomy. This helped to improve greater contact of cortical sections and rapid healing of the osteotomy break. Over a mean follow-up period of 8.5 months (range, 6.0-12.0 months), all patients achieved bone union. None of the patients showed complications such as nonunion or infection. The novel M-shaped HTO procedure can reduce the probability of delayed union/nonunion and avoid the complications associated with bone grafting. Hence, this technique may be an effective alternative for the HTO.

Ultrasound-Assisted Crystallization Enables Large-Area Perovskite Quasi-Monocrystalline Film for High-Sensitive X-ray Detection and Imaging.

In recent years, halide perovskites have shown great application potential in X-ray detection due to their superior optoelectronic properties and high X-ray attenuation coefficient. However, large-area perovskite fabrication for high performance X-ray detectors remains extremely challenging. Herein, ultrasound-assisted crystallization combined with the hot-pressing method is proposed to prepare large-area (10 cm × 10 cm) and high-quality quasi-monocrystalline thick film of a mixed-cation perovskite MA0.42 FA0.58 PbI3 . The rapid ultrasound-assisted crystallization provides more homogeneous nucleation, which is essential to the fabrication of large-area and uniform perovskite microcrystalline film. Furthermore, the post hot-pressing treatment is implemented to fuse the crystal boundaries, rearrange the crystal grains, and eliminate the voids between crystals, resulting in a quasi-monocrystalline film. After the hot-pressing treatment, the carrier mobility and the carrier mobility-lifetime product increased about 13-fold (from 1.8 to 23.5 cm2 s-1 V-1 ) and 18 times (from 8.4 × 10-6 to 1.5 × 10-4 cm2 V-1 ), respectively. As a result, a high-performance MA0.42 FA0.58 PbI3 quasi-monocrystalline X-ray detector is achieved with an impressively high sensitivity (1.16 × 106 µC Gyair -1 cm-2 ) and low detection limit (37.4 nGyair s-1 ), demonstrating the potential of the ultrasound-assisted crystallization and hot-pressing strategy from an industrial perspective.

Atomic mean square displacement study of the bond breaking mechanism of energetic materials before explosive initiation.

Understanding and predicting the bond breaking mechanism of energetic materials before explosion initiation is one of the huge challenges in explosion science. By means of the mean square displacement of the atom from the equilibrium position and theoretical bond breaking tensile change of the chemical bond, we establish a new criterion to judge whether the chemical bond is broken. Further, α-RDX is used as the verification object to verify the accuracy of this model. We obtained an initial decomposition temperature of 434-513 K for α-RDX at 0 GPa, and the initial bond breaking type was N-NO2. Finally, based on this model, we discussed in detail the breaking of chemical bonds of solid nitromethane near the detonation pressure. We think that the high temperature and high pressure caused by the shock wave may break all the chemical bonds of nitromethane near the detonation pressure.

Remediation Agents Drive Bacterial Community in a Cd-Contaminated Soil.

Soil remediation agents (SRAs) such as biochar and hydroxyapatite (HAP) have shown a promising prospect in in situ soil remediation programs and safe crop production. However, the effects of SRAs on soil microbial communities still remain unclear, particularly under field conditions. Here, a field case study was conducted to compare the effects of biochar and HAP on soil bacterial communities in a slightly Cd-contaminated farmland grown with sweet sorghum of different planting densities. We found that both biochar and HAP decreased the diversity and richness of soil bacteria, but they differently altered bacterial community structure. Biochar decreased Chao1 (-7.3%), Observed_species (-8.6%), and Shannon indexes (-1.3%), and HAP caused Shannon (-2.0%) and Simpson indexes (-0.1%) to decline. The relative abundance (RA) of some specific taxa and marker species was differently changed by biochar and HAP. Overall, sweet sorghum cultivation did not significantly alter soil bacterial diversity and richness but caused changes in the RA of some taxa. Some significant correlations were observed between soil properties and bacterial abundance. In conclusion, soil remediation with biochar and HAP caused alterations in soil bacterial communities. Our findings help to understand the ecological impacts of SRAs in soil remediation programs.

Highly Expressed LINC00958 Modulates the Growth and Epithelial-Mesenchymal Transition of Bladder Cancer Cells Through SAPK/JNK Signaling Pathway.

Objective: To determine the expression of LINC00958 (BLACAT2) in bladder cancer (BC), the most common malignancy in the urinary system, and to determine its exact mechanism of action, so as to provide novel references for future clinical diagnosis and treatment of BC and lay a foundation for the follow-up research on LINC00958. Materials and Methods: Human bladder transitional cell carcinoma cells (T24 and J82) and human normal urothelial cells (SV-HUC-1) were purchased to detect the expression of LINC00958 and SAPK/JNK signaling pathway-related proteins. sh-LINC00958 targeting to silence LINC00958 expression and corresponding negative blank (sh-Control) were transfected into T24 and J82. Additionally, BC cells cultured with SP600125 (SP600125 group), a specific inhibitor of SAPK/JNK signaling pathway, and those cultured with the same amount of normal saline (Blank group) were also constructed. Cell growth capacity, cell invasiveness, and expression of epithelial-mesenchymal transition (EMT)-associated proteins were determined using CCK-8 & clone formation assays, Transwell assay, and Western blot, respectively. Results: The online databases Gene Expression Profiling Interactive Analysis, European Bioinformatics Institute, and StarBase revealed elevated LINC00958 expression in BC, and a potential association between LINC00958 and patient prognosis and survival. PCR results showed that LINC00958 was increased in T24 and J82 compared with the sh-Control group (p < 0.05). The results of biological behavior test revealed that the proliferation and invasiveness capacity of the sh-LINC00958 group decreased, while that of the SP600125 group increased compared with the Blank group (both p < 0.05). In the rescue experiment, the influence of sh-LINC00958 on BC cells was completely reversed by SP600125 (p > 0.05); In addition, the expression of E-cadherin, an EMT marker protein, was lower compared with the SH-LINC0958 group, while the Vimentin expression was higher (p < 0.05). Similarly, the wound-healing assay determined reduced cell healing rate in the sh-LINC00958 group (p < 0.05), and there was no difference between the sh-LINC00958+SP600125 group and the sh-Control group (p > 0.05). Conclusion: LINC00958 shows elevated expression in BC and promotes the growth and EMT of BC cell via inhibiting the SAPK/JNK signaling pathway, which has important potential as a new clinical diagnostic marker and therapeutic target for BC.

Hexavalent chromium removal by a resistant strain Bacillus cereus ZY-2009.

Bioreduction of Cr(VI) to Cr(III) by reducing microbes has attracted increasing concern. Here, Cr(VI) removal capacity of a Cr(VI)-resistant bacterium isolated from activated sludge was investigated. Based on its physio-biochemical attributes and 16S rDNA sequence analysis, the strain was identified as Bacillus cereus ZY-2009. It grew normally in the media containing 10-100 mg/L Cr(VI), indicating its high resistance to Cr(VI). Under the optimal conditions of pH 7.0, inoculation amount 10%, and temperature 30°C, Cr(VI) was effectively removed, with a removal rate of ∼80%. Co-existing Fe3+ and Cu2+ greatly increased Cr(VI) removal, but Cd2+ showed significant inhibition. Cr(VI) was removed mainly via enzyme-mediated bioreduction but not biosorption. Cr(VI) was reduced by different cell fractions (i.e. extracellular secretions, cytoplasm, and cell envelope), implying that Cr(VI) can be reduced both extracellularly and intracellularly. This strain can be used in the bioremediation of Cr(VI)-containing wastewater, with Fe3+ and Cu2+ as stimulators.

Effects of microplastics on cadmium accumulation by rice and arbuscular mycorrhizal fungal communities in cadmium-contaminated soil.

Both microplastics (MPs) and cadmium (Cd) are common contaminants in soil-rice systems, but their combined effects remain unknown. Thereby, we explored the effects of three MPs, i.e., polyethylene terephthalate (PET), polylactic acid (PLA), and polyester (PES), on Cd accumulation in rice and the community diversity and structure of arbuscular mycorrhizal fungi (AMF) in soil spiked with or without Cd. Results showed that 2% PLA decreased shoot biomass (-28%), but PET had a weaker inhibitive effect. Overall, Cd alone did not significantly change shoot and root biomass and increased root biomass in combination with 0.2% PES. MPs generally increased soil Cd availability but decreased Cd accumulation in rice tissues. Both MPs and Cd improved the bioavailability and uptake of Fe and Mn in rice roots. MPs altered the diversity and community composition of AMF, depending on their type and dose and co-existing Cd. Overall, 2% PLA caused the most distinct changes in soil properties, plant growth and Cd accumulation, and AMF communities, but showed no synergistic interactions with Cd. In conclusion, MPs can mediate rice performance and Cd accumulation via altering soil properties, nutrient uptake, and root mycorrhizal communities, and biodegradable PLA MPs thought environment-friendly can exhibit higher phytotoxicity than conventional MPs.