Interactions of Li2O volatilized from ternary lithium-ion battery cathode materials with mullite saggar materials during calcination

In recent years, the rapid development of Li(Ni_xCo_yMn_1-x-y)O₂ (LNCM) materials for application in ternary lithium-ion batteries has led to an increased demand for refractory kiln saggars in industries. However, saggars used for firing ternary Li-ion battery cathode materials are often subjected to severe corrosion and spalling. To investigate the damage mechanism of the saggar materials, non-contact corrosion experiments were designed to study the effects of the precursor additions, calcination temperature, and number of calcinations during the interaction between mullite saggar and LNCM materials. The phase composition and microstructure of the mullite saggar specimens before and after corrosion were characterized using X-ray diffraction and scanning electron microscopy, respectively, to obtain a comprehensive understanding of the causes of the deterioration of mullite saggar materials during corrosion.     

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%。     

Structure-sensitive semantic matching for aggregate question answering over knowledge base

Aggregate question answering essentially returns answers for given questions by obtaining query graphs with unique dependencies between values and corresponding objects. Word order dependency, as the key to uniquely identify dependency of the query graph, reflects the dependencies between the words in the question. However, due to the semantic gap caused by the expression difference between questions encoded with word vectors and query graphs represented with logical formal elements, it is not trivial to match the correct query graph for the question. Most existing approaches design more expressive query graphs for complex questions and rank them just by directly calculating their similarities, ignoring the semantic gap between them. In this paper, we propose a novel Structure-sensitive Semantic Matching(SSM) approach that learns aligned representations of dependencies in questions and query graphs to eliminate their gap. First, we propose a cross-structure matching module to bridge the gap between two modalities(i.e., textual question and query graph). Then, we propose an entropy-based gated AQG filter to remove the structural noise caused by the uncertainty of dependencies. Finally, we present a two-channel query graph representation that fuses the semantics of abstract structure and grounding content of the query graph explicitly. Experimental results show that SSM could learn aligned representations of questions and query graphs to eliminate the gaps between their dependencies, and improves up to 12% (F1 score) on aggregation questions of two benchmark datasets.     

High-temperature oxidation behavior of monolithic Zr3[Al(Si)]4C6 and its composite incorporating 30vol% ZrB2-SiC: Providing a basis for broadening the service temperature

To provide a basis for the high-temperature oxidation of ultra-high temperature ceramics (UHTCs), the oxidation behavior of Zr₃[Al(Si)]₄C₆ and a novel Zr₃[Al(Si)]₄C₆-ZrB₂-SiC composite at 1500 °C were investigated for the first time. From the calculation results, the oxidation kinetics of the two specimens follow the oxidation dynamic parabolic law. Zr₃[Al(Si)]₄C₆ exhibited a thinner oxide scale and lower oxidation rate than those of the composite under the same conditions. The oxide scale of Zr₃[Al(Si)]₄C₆ exhibited a two-layer structure, while that of the composite exhibited a three-layer structure. Owing to the volatilization of B₂O₃ and the active oxidation of SiC, a porous oxide layer formed in the oxide scale of the composite, resulting in the degradation of its oxidation performance. Furthermore, the cracks and defects in the oxide scale of the composite indicate that the reliability of the oxide scale was poor. The results support the service temperature of the obtained ceramics.     

4D Printing of Shape Memory Materials for Textiles: Mechanism,Mathematical Modeling,and Challenges

Shape memory materials (SMMs) in 3D printing (3DP) technology garnered much attention due to their ability to respond to external stimuli, which direct this technology toward an emerging area of research, “4D printing (4DP) technology.” In contrast to classical 3D printed objects, the fourth dimension, time, allows printed objects to undergo significant changes in shape, size, or color when subjected to external stimuli. Highly precise and calibrated 4D materials, which can perform together to achieve robust 4D objects, are in great demand in various fields such as military applications, space suits, robotic systems, apparel, healthcare, sports, etc. This review, for the first time, to the best of the authors’ knowledge, focuses on recent advances in SMMs (e.g., polymers, metals, etc.) based wearable smart textiles and fashion goods. This review integrates the basic overview of 3DP technology, fabrication methods, the transition of 3DP to 4DP, the chemistry behind the fundamental working principles of 4D printed objects, materials selection for smart textiles and fashion goods. The central part summarizes the effect of major external stimuli on 4D textile materials followed by the major applications. Lastly, prospects and challenges are discussed, so that future researchers can continue the progress of this technology.     

基于推理注意力机制的二阶段网络图像修复

现有的图像修复方法在处理大面积缺失或高度纹理化的图像时，通常会产生扭曲的结构或与周围区域不一致的模糊纹理，无法重建合理的图像结构。为此，提出了一种基于推理注意力机制的二阶段网络图像修复方法。首先通过边缘生成网络生成合理的幻觉边缘信息，然后在图像补全网络完成图像的重建工作。为了进一步生成视觉效果更逼真的图像，提高图像修复的精确度，在图像补全网络采用推理注意力机制，有效控制了生成特征的不一致性，从而生成更有效的信息。所提方法在多个数据集上进行了实验验证，结果表明该图像修复方法的结构相似性指数达到了88.9%，峰值信噪比达到了25.56 dB，与现有的图像修复方法相比，该方法具有更高的图像修复精确度，生成的图像更逼真。     

Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

In this work, density functional theory (DFT) calculations were used to investigate the mechanism of carbon corrosion on nitrogen-doped carbon support. Free energy diagrams were generated based on three proposed reaction pathways to evaluate corrosion mechanisms. The most energetically preferred mechanism on nitrogen-doped carbon was determined. The results show that the step of water dissociation to form ^#OH was the rate-determining step for gra-G-1N (graphene doped with graphitic N) and pyrr-G-1N (graphene doped with pyrrolic N). As for graphene doped with pyridinic N, the step of C^#OC^#O formation was critical. It was found that the control of nitrogen concentration was necessary for precisely designing optimized carbon materials. Abundance of nitrogen moieties aggravated the carbon corrosion. When the high potential was applied, specific types of graphitic N and pyridinic N were found to be favorable carbon modifications to improve carbon corrosion resistance. Moreover, the solvent effect was also investigated. The results provide theoretical insights and design guidelines to improve corrosion resistance in carbon support through material modification by inhibiting the adsorption of surface oxides (OH, O, and OOH).     

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.