Densification effects on the fracture in fused silica under Vickers indentation

This study investigates the effects of densification on the deformation and fracture in fused silica under Vickers indentation by both the finite element analysis (FEA) and experimental tests. A refined elliptical constitutive model was used, which enables us to investigate the effects of the evolution of yield stress under pure shear and elastic properties with densification. The densification distribution was predicted and compared with experiments. The plastic deformation and indentation stress fields were used to analyze the initiation and morphology of various crack types. The formation mechanism of borderline cracks was revealed for the first time. This study reveals that the asymmetry of the densification distribution and elastic-plastic boundary significantly influences the cracking behavior. Under the Vickers indentation, conical cracks have the largest penetration depth. When these cracks emerge from a region far from the impression, they extend with constant radii to form circles on the sample surface. Otherwise, they tend to be initiated at the centers of the indenter-material contact edges before propagating towards the impression corners with increasing radii. Therefore, the borderline cracks consisting of successive partial conical cracks can form at a low load and makes them the first type of crack to appear.     

Volatile and non-volatile compound profiles of commercial sweet pickled mango and its correlation with consumer preference

Sweet pickled mango named Ma-Muang Bao Chae-Im is a traditional preserved mango from Hat Yai, Thailand. This study investigated (I) volatile and non-volatile compound profiles of commercial Ma-Muang Bao Chae-Im and (II) their relationship to consumer preference. Untargeted metabolomics profiling was performed by gas chromatography-mass quadrupole-time of flight analysis. There were 117 volatile and 44 non-volatile compounds annotated in six commercial brands of Ma-Muang Bao Chae-Im. Furthermore, 46 volatile and 19 non-volatile compounds’ discriminant markers were found by Partial least square discriminant analysis. Among those markers, sorbic and benzoic acid were observed in several brands; moreover, the combination of both compounds altered the volatile profile, especially the ester group. Partial least square regression revealed that overall consumer liking is correlated to 1-heptanol; 1-octanol; acetoin; acetic acid, 2-phenylethyl ester; D-manitol; terpenes and terpenoids, while firmness to sucrose and L-(-)-sorbofuranose. On the other hand, most ester compounds were not related to consumer preference.     

基于多通道的ICU脑血管疾病死亡风险预测模型

死亡风险预测指根据病人临床体征监测数据来预测未来一段时间的死亡风险。对于ICU病患，通过死亡风险预测可以有针对性地对病人做出临床诊断，以及合理安排有限的医疗资源。基于临床使用的MEWS和Glasgow昏迷评分量表，针对ICU病人临床监测的17项生理参数，提出一种基于多通道的ICU脑血管疾病死亡风险预测模型。引入多通道概念应用于BiLSTM模型，用于突出每个生理参数对死亡风险预测的作用。采用Attention机制用于提高模型预测精度。实验数据来自MIMIC [Ⅲ]数据库，从中提取3?080位脑血管疾病患者的16?260条记录用于此次研究，除了六组超参数实验之外，将所提模型与LSTM、Multichannel-BiLSTM、逻辑回归（logistic regression）和支持向量机（support vector machine, SVM）四种模型进行了对比分析，准确率Accuracy、灵敏度Sensitive、特异性Specificity、AUC-ROC和AUC-PRC作为评价指标，实验结果表明，所提模型性能优于其他模型，AUC值达到94.3%。     

滇黔相邻区二叠系宣威组富稀土黏土岩综合研究进展

在滇黔相邻区峨眉山玄武岩之上，二叠系宣威组下部广泛分布一套富稀土黏土岩。作为一种新类型的潜在稀土资源，诸多学者对其进行了研究，包括成矿条件、赋存状态，富集规律、综合利用方式等多个方面都有了较大的进展。该类型稀土具有非常大的资源潜力，区域连续性好、集中程度高，富含高价值的稀土元素镨、钕、铽、镝，经济价值和开发利用潜力巨大。本文全面总结了宣威组稀土目前的研究进展和存在的关键问题，提出了下一步研究方向。当前对于宣威组富稀土黏土岩中稀土元素的富集机理尚未明确，进一步开展成矿理论研究是找矿突破的关键；赋存状态的研究亟待突破，对该新类型稀土的综合利用技术突破，后期绿色勘查开发具有重要的意义；综合利用方面，经济可行的绿色选冶技术、伴生的铝、铌、锆、镓、钛等有价元素的综合回收、尾矿的资源化消纳等方面是下一步的主攻方向。      

Performance of BaZrO3/Y2O3 dual-phase refractory applied to TiAl alloy melting

Vacuum induction melting is a potential process for the preparation of TiAl alloys with good homogeneity and low cost. But the crucial problem is a selection of high stability refractory. In this study, a BaZrO₃/Y₂O₃ dual-phase refractory was prepared and its performance for melting TiAl alloys was studied and compared with that of a Y₂O₃ refractory. The results showed the dual-phase refractory consisted of BaZr_1-xY_xO_3-δ and Y₂O₃(ZrO₂), exhibited a thinner interaction layer (30 μm) than the Y₂O₃ refractory (90 μm) after melting the TiAl alloy. Although the TiAl alloys melted in the dual-phase and Y₂O₃ refractory exhibited similar oxygen contamination (<0.1 wt%), the alloy melted in the dual-phase refractory had smaller Y₂O₃ inclusion content and size than that in the Y₂O₃ refractory, indicating that the dual-phase refractory exhibited a better melting performance than the Y₂O₃ refractory. This study provides insights into the process of designing highly stable refractory for melting TiAl alloys.     

High performance asymmetric supercapacitor based on 3D microsphere-like 1T-MoS2 with high 1T phase content

1T phase molybdenum disulfide (1T-MoS₂) has aroused extensive concern in energy storage devices such as supercapacitors due to its large interlayer spacing, high conductivity and good hydrophilicity. However, it is struggle to synthesize 1T-MoS₂ with stable 1T phase with high content. Herein, Ammonium ion intercalation molybdenum disulfide (A-MoS₂) with high 1T content and stable 3D microsphere structure was successfully synthesized using a facile hydrothermal method. We explained the feasibility of ammonium ion (NH₄⁺) intercalation through density functional theory (DFT) calculations and proved the successful intercalation of NH₄⁺ by XRD and XPS. Through XPS fitting, the 1T phase content is calculated as high as 83.1%. The as-prepared A-MoS₂ presents a stable 3D microsphere structure with the interlayer spacing expanded to 0.93 nm, which provides a wide ion diffusion channel that allows ions to pass through quickly. Moreover, the high 1T content increases the hydrophilicity of MoS₂, thereby improving the wettability of the electrode, which contributes to the interaction between the electrolyte and electrode. In 1 M Na₂SO₄, A-MoS₂ electrode material displays high specific capacitance of 228 F g^?1 at 5 mV s^?1 and retains 127 F g^?1 at 80 mV s^?1, which proves the good rate capability. Furthermore, the assembled α-MnO₂//A-MoS₂ asymmetric supercapacitor (ASC) displayed a wide operating voltage of 2.1 V. The assembled ASC displays a high energy density of 35.8 Wh?kg^?1 at a power density of 525.0 W kg^?1, which indicates excellent energy storage performance.     

Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Effect of microwave heating time on the gel properties of chicken myofibrillar proteins and their formation mechanism

The present work was conducted to illustrate the mechanism of gel formation of myofibrillar proteins (MPs) under different microwave heating times. The results showed that the denaturation enthalpy (ΔH) of the MPs significantly decreased when the heating time increased from 3 to 9 s and then completely disappeared as the heating time progressed, indicating that the MPs gradually denatured and subsequently aggregated with increasing heating time, which was further verified by the changes in the secondary structure, electrophoretic bands, and gel properties (e.g., water holding capacity and textural profiles) of the MPs. Microstructural images indicated that the MP gel formed under 12 s had the most compact network, indicating that extended microwave heating time could induce quality deterioration of MP gels. Moreover, the hydrophobic forces, electrostatic forces, and disulphide bonds of the MPs gradually intensified with increasing microwave heating time, suggesting that both non-covalent and covalent bonds could promote molecular denaturation and subsequent aggregation of MPs. In addition, correlation analysis revealed that the changes in the molecular conformation of MPs induced by different microwave heating times could effectively regulate the formation of MP gels and their related properties.     

Facile synthesis of Ti3C2 MXene-modified Bi2.15WO6 nanosheets with enhanced reactivity for photocatalytic reduction of Cr(VI)

Through a facile hydrothermal method, we have successfully prepared Ti₃C₂/Bi_2.15WO₆ (TC/BWO) composite, and systematically investigated their reactivity for the photocatalytic reduction of Cr(VI) under visible light. X-ray diffraction and Raman analysis confirm the formation of heterostructure between Bi_2.15WO₆ and Ti₃C₂. The resultant 7TC/BWO composite exhibits enhanced photoactivity toward Cr(VI) reduction. After 120 min irradiation, the conversion of Cr(VI) reaches 92.5% with the quasi-first-order kinetic constant of k = 0.0145 min^?1, which is higher than that of pure BWO (30% and k = 0.0005 min^?1). The electrochemical and photoluminescent characterization confirm that the introduction of Ti₃C₂ is conducive to the separation of carriers, thus significantly improves the photocatalytic performance of TC/BWO. Furthermore, the radical capture experiments verify that the electrons are important for enhancing reduction of Cr(VI) to Cr(III). As a result, this research provides a comprehensive understanding of the reduction of Cr(VI) by TC/BWO composite under visible light.