单斜ZnP2负极材料的锂化机理及性能

过渡金属磷化物电位低且比容量高, 是有发展前景的锂离子电池(LIBs)负极材料. 其中, ZnP₂属于双活性负极材料, Zn与P都能与Li⁺发生反应, 储Li⁺性能更具有竞争力. 但是, 对于ZnP₂的锂化机理及产物尚不明确. 采用第一性原理计算和电化学测试方法研究了ZnP₂的电子性质和电化学性能, 通过理论计算和实验测试相结合阐述了ZnP₂的锂化机制. 首先, 以密度泛函理论(DFT)计算揭示了ZnP₂的锂化机理、Li⁺扩散路径、势垒和理论比容量(1477 mAh/g). 其次, 通过直流电弧等离子体法及固相烧结法合成ZnP₂, 并测试其首圈放电曲线, 显示放电容量为1439 mAh/g, 与理论计算结果相近. 此外, 薄膜X射线衍射(XRD)检测最终产物成分为LiZn和Li₃P, 与DFT计算结果一致.     

Prediction of Concrete Meso-Model Stress-Strain Curves Based on GoogLeNet北大核心CSCD

非均质复合材料的宏观力学性能往往取决于细观组分的分布方式和力学性能，但是建立明确的关系表达式极其困难。为了应对这一挑战，以混凝土为研究对象，提出了一种基于深度学习的策略，能够高效、准确地通过细观模型图像信息获取应力-应变曲线。首先，使用基于卷积神经网络（convolutional neural network，CNN）的GoogLeNet模型进行图像信息识别和提取，并针对应力-应变曲线的复杂性特点，进行了数据预处理操作，并且设计了相应的多任务损失函数。数据集中的细观模型图像采用基于Monte-Carlo的随机骨料模型生成，并且使用数值模拟试验获取对应细观模型的单轴压缩应力-应变曲线。最后，通过对神经网络的训练和测试评估了所提出方法的可行性。结果表明，GoogLeNet模型训练效率和预测精度均优于AlexNet和ResNet模型，具有良好的泛化能力和鲁棒性。     

Enhancement of thermoelectric properties of D-A conjugated polymer through constructing random copolymers with more electronic donors

Developing new D-A conjugated polymer system for thermoelectric (TE) application is highly desirable. Herein, a series of random copolymers by incorporating 3,4-ethylenedioxythiophene (EDOT) electron rich units into a diketopyrrolopyrrole (DPP) D-A conjugated polymer were designed and synthesized. Compared to the alternating conjugated copolymer PDPP-3T, the HOMO level of the random copolymers are increased as part of the electron deficiency acceptor DPP units in the polymer chain were superseded by electron rich EDOT, which could contribute to effective p-doping. Moreover, through incorporating EDOT to construct random copolymers, it can also induce an orientation change from face-on dominated to edge-on dominated orientation as well as enhance the packing of copolymer chains, which is beneficial to the charge transport. Under same doping condition, the electrical conductivities of the doped polymers increase and the Seebeck coefficient decrease as the increasing of EDOT content, resulting in an optimized power factor of 6.4 μW m⁻¹ K⁻² for the random polymer with EDOT content of 40% which is four times higher than that of alternating conjugated copolymer PDPP-3T. These results demonstrated that constructing random copolymers by incorporating more electronic donors into D-A conjugated polymers may be a promising strategy for developing TE conjugated polymers.     

Dynamic analysis and regulation of the flexible pipe conveying fluid with a hard-magnetic soft segment

Applied Mathematics and Mechanics - The recently developed hard-magnetic soft (HMS) materials can play a significant role in the actuation and control of medical devices, soft robots, flexible...     

Tutorial review on validation of liquid chromatography–mass spectrometry methods: Part II

This is the part II of a tutorial review intending to give an overview of the state of the art of method validation in liquid chromatography mass spectrometry (LC–MS) and discuss specific issues that arise with MS (and MS–MS) detection in LC (as opposed to the “conventional” detectors). The Part II starts with briefly introducing the main quantitation methods and then addresses the performance related to quantification: linearity of signal, sensitivity, precision, trueness, accuracy, stability and measurement uncertainty. The last section is devoted to practical considerations in validation. With every performance characteristic its essence and terminology are addressed, the current status of treating it is reviewed and recommendations are given, how to handle it, specifically in the case of LC–MS methods.     

Computational analysis of liquid crystalline elastomer membranes: Changing Gaussian curvature without stretch energy

Liquid crystalline elastomers (LCEs) can undergo extremely large reversible shape changes when exposed to external stimuli, such as mechanical deformations, heating or illumination. The deformation of LCEs result from a combination of directional reorientation of the nematic director and entropic elasticity. In this paper, we study the energetics of initially flat, thin LCE membranes by stress driven reorientation of the nematic director. The energy functional used in the variational formulation includes contributions depending on the deformation gradient and the second gradient of the deformation. The deformation gradient models the in-plane stretching of the membrane. The second gradient regularises the non-convex membrane energy functional so that infinitely fine in-plane microstructures and infinitely fine out-of-plane membrane wrinkling are penalised. For a specific example, our computational results show that a non-developable surface can be generated from an initially flat sheet at cost of only energy terms resulting from the second gradients. That is, Gaussian curvature can be generated in LCE membranes without the cost of stretch energy in contrast to conventional materials.     

Optical analysis of polymer powder materials for Selective Laser Sintering

This study increases the basic understanding of optical material properties of polymer powders used in selective laser sintering (SLS). Therefore, different polymer powder materials were analyzed regarding their optical material properties with an integration spheres measurement setup. By the measurements a direct connection between the absorption behavior of the solid material and the overall optical material characteristics of the same material in powdery form could be shown. The results were used to develop an advanced explanation model for the optical material properties of powders. At present, existing explanation models only consider the occurring of multiple reflections in the gaps between the particles to explain the overall optical material properties of powder materials. Thus, by also considering the absorption behavior of the single particles, the basic understanding of the beam-matter interaction and their effect on the optical material properties of powder materials can be expanded.     

Monitoring the manufacturing process of glass fiber reinforced composites with carbon nanotube buckypaper sensor

Buckypapers are free-standing porous mats of entangled CNT ropes cohesively bounded by van der waals interactions, and can be used to monitor the manufacturing process of glass fiber reinforced composite. In this paper, the buckypaper (BP) was fabricated with monodispersion of multi-wall carbon nanotubes via spray-vacuum filtration, and its morphology and pore size distribution were characterized by scanning electron microscope and nitrogen adsorption/desorption. The resistance of the BP sensor was obtained using a four-point probe method, and the resistance changes could be related to phase changes of the resin matrix,. Experimental results show that the BP sensor embedded in the glass/epoxy composite laminates has indicated a relative resistance change from −2.9% to 226.5% during the manufacturing process. In addition, the temperature sensitivity of a pristine BP sensor and a BP sensor embedded in composite were also characterized. The results demonstrate that the effect of resin phase changes on the resistance changes of a BP sensor is greater than that of the temperature during composite manufacturing.     

A two‐dimensional layered CdII coordination polymer with a three‐dimensional supramolecular architecture incorporating mixed multidentate N‐ and O‐donor ligands

The combination of N‐heterocyclic and multicarboxylate ligands is a good choice for the construction of metal–organic frameworks. In the title coordination polymer, poly[bis{μ₂‐1‐[(1H‐benzimidazol‐2‐yl)methyl]‐1H‐tetrazole‐κ²N³:N⁴}(μ₄‐butanedioato‐κ⁴O¹:O^1′:O⁴:O^4′)(μ₂‐butanedioato‐κ²O¹:O⁴)dicadmium], [Cd(C₄H₄O₄)(C₉H₈N₆)]_n, each Cd^II ion exhibits an irregular octahedral CdO₄N₂ coordination geometry and is coordinated by four O atoms from three carboxylate groups of three succinate (butanedioate) ligands and two N atoms from two 1‐[(1H‐benzimidazol‐2‐yl)methyl]‐1H‐tetrazole (bimt) ligands. Cd^II ions are connected by two kinds of crystallographically independent succinate ligands to generate a two‐dimensional layered structure with bimt ligands located on each side of the layer. Adjacent layers are further connected by hydrogen bonding, leading to a three‐dimensional supramolecular architecture in the solid state. Thermogravimetric analysis of the title polymer shows that it is stable up to 529 K and then loses weight from 529 to 918 K, corresponding to the decomposition of the bimt ligands and succinate groups. The polymer exhibits a strong fluorescence emission in the solid state at room temperature.