基于电化学老化衰退模型的锂离子动力电池外特性

当前锂离子动力电池电化学模型存在模型复杂、建模难度大、计算效率低、老化评估效果差的问题,本文提出一种考虑电池衰退老化的机理模型(ADME).本文首先通过有限差分法对伪二维(P2D)电化学模型进行离散降阶处理,得到简化伪二维(SP2D)模型.在SP2D模型的基础上,基于阴阳两极发生的副反应导致的衰退老化现象,提出一种考虑电池衰退老化的机理模型.其次,使用多变量偏差补偿最小二乘法实现模型参数辨识.最后通过动力电池衰退老化性能循环实验,对比分析了恒流、脉冲工况下SP2D模型和ADME模型的终端电压输出.结果表明:ADME模型较为简单、计算效率和估算精度高,可以有效评估电池容量老化衰退,得到理想的锂离子动力电池外特性曲线.     

Sentinel-2卫星的多光谱轻量级船舶目标检测算法

近年来深度卷积神经网络在可见光船舶检测方面取得了显著的进展，然而，大多数相关研究是通过改进大型的网络结构来提高检测性能，因此加大了对更高计算机性能的需求。此外，可见光图像难以在云、雾、海杂波、黑夜等复杂场景检测到船舶。针对以上问题，提出了一种融合红（red, R）、绿（green, G）、蓝（blue, B）和近红外（NIR）4个波段光谱信息的由粗到精细的轻量型船舶检测算法。与现有的方法中根据光谱特性利用水体检测算法提取水体区域不同之处是该算法是利用改进的水体检测算法来提取船舶候选区域。为获取更准确的候选区域，对船舶、厚云、薄云、平静海面、杂波海面5种场景中4个波段的像素值进行了统计分析，选取近红外大于阈值作为辅助判断，并以其中心点获取候选区域32×32大小的切片，并对切片进行非极大值抑制，由此获得了船舶粗检测结果。随后构建了轻量级LSGFNet网络对船舶候选区域切片进行精细识别。构建的网络融合了1×1卷积提取的波谱特征与3×3的提取几何特征，为防止光谱特征与几何特征的信息在融合时“信息不流通”，在LSGFNet网络中引入了ShuffleNet中的通道打乱机制，并减小了模型结构，与典型的轻量级网络相比具有更好的效果且模型较小。最后，利用Sentinel-2卫星多光谱10 m分辨率数据构建了512×512大小的1 120组数据进行粗检测，以及32×32大小的6 014组数据进行精细网络训练，其中候选区域粗提取的查全率为98.99%，精细识别网络精确度为96.04%，不同场景下的平均精确度为92.98%。实验表明该算法在抑制云层、海浪杂波等干扰的复杂背景下具有较高的检测效率，且训练时间短、计算机性能需求低。     

A Shell-by-Shell Approach for Synthesis of Mesoporous Multi-Shelled Hollow MOFs for Catalytic Applications

Over the past two decades, advanced materials with hollow interiors have received significant attention in materials research owing to their great application potential across a vast number of technological fields. Though with great difficulty, multi-shelled hollow metal–organic frameworks (MSHMs) have also been successfully synthesized in recent years. Herein, a rational shell-by-shell soft-templating protocol has been devised to fabricate highly uniform multi-shelled hollow cobalt-imidazole-based MOF (ZIF-67). For the first time, it has become possible to endow mesoporosity to this new type of functional material (i.e., mesoporous MOFs). When used as carrier materials in catalytic reactions, in principle, these mesoporous MSHMs with high surface area not only improve the dispersity of metal nanoparticles (NPs), but also efficiently facilitate the mass diffusion of the reactions, resulting in enhanced catalyst activity. Moreover, the obtained MSHMs/M nanocomposites serve as base-metal bifunctional catalysts for one-pot oxidation-Knoevenagel condensation cascade reaction, in which the MSHMs itself serves as a pristine active catalyst in addition to its role of catalyst support. The results demonstrate that excellent multifunctional catalysts can be achieved via preparing intrinsically microporous bulk MOFs into extrinsically mesoporous MSHMs which possess many structural merits that conventional bulk MOFs do not have.     

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.     

An improved LC–MS/MS method for determination of docetaxel and its application to population pharmacokinetic study in Chinese cancer patients

Because of its unpredictable side effects and efficacy, the anticancer drug docetaxel (DTX) requires improved characterisation of its pharmacokinetic profiles through population pharmacokinetic studies. A sensitive and rugged LC–MS/MS method for the detection of DTX in human plasma was developed and optimised using paclitaxel as an internal standard (IS). The plasma samples underwent rapid extraction using hybrid solid-phase extraction-protein precipitation. The analyte and IS were separated with an isocratic system on a Zorbax Eclipse Plus C₁₈ column using water containing 0.05% acetic acid along with 20 μM of sodium acetate and methanol (30/70, v/v) as the mobile phase. Quantification was performed using a triple quadrupole mass spectrometer through multiple reaction monitoring in positive mode, using the m/z 830.3 → 548.8 and m/z 876.3 → 307.7 transitions for DTX and paclitaxel, respectively. The range of the calibration curve was 1–500 ng/mL for DTX, and the linear correlation coefficient was >0.99. The accuracies ranged from −4.6 to 4.2%, and the precision was no higher than 7.0% for the analytes. No significant matrix effect was observed. Both DTX and the IS showed considerable recovery. This method was finally applied to the establishment of a population pharmacokinetic model to optimise the clinical use of DTX.