Theoretical Studies on the Structures,Thermodynamic Properties,Detonation Performance,and Pyrolysis Mechanisms for Six Dinitrate Esters

Density functional theory (DFT) has been employed to study the geometric and electronic structures of six dinitrate esters including ethylene glycol dinitrate (EGDN), diethylene glycol dinitrate (Di‐EGDN), triethylene glycol dinitrate (Tri‐EGDN), tetraethylene glycol dinitrate (Tetra‐EGDN), pentaethylene glycol dinitrate (Penta‐EGDN) and hexaethylene glycol dinitrate (Hexa‐EGDN) at the B3LYP/6‐31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were linearly related with the number of CH₂CH₂O groups as well as the temperature, obviously showing good group additivity. Detonation performances were evaluated by the Kamlet‐Jacobs equations based on the calculated densities and heats of formation. It was found that density, detonation velocity, detonation pressure decreased with the increase of the number of CH₂CH₂O groups. Thermal stability and the pyrolysis mechanism of the title compounds were investigated by calculating the bond dissociation energies (BDE) at the B3LYP/6‐31G* level. For the nitrate esters, the O‐NO₂ bond is a trigger bond during a thermolysis initiation process.     

Dirac-harmonic maps from degenerating spin surfaces I: the Neveu–Schwarz case

We study Dirac-harmonic maps from degenerating spin surfaces with uniformly bounded energy and show the so-called generalized energy identity in the case that the domain converges to a spin surface with only Neveu–Schwarz type nodes. We find condition that is both necessary and sufficient for the W ^1,2 × L ⁴ modulo bubbles compactness of a sequence of such maps. Supported by IMPRS “Mathematics in the Sciences” and the Klaus Tschira Foundation.     

3D打印MXene气凝胶基微型超级电容器技术与材料研究进展

微型超级电容器(Micro-supercapacitors,MSCs)作为便携、可穿戴、可植入的微型能量存储单元,因高功率密度、瞬间充放电及长循环寿命的优势,在柔性微型电化学储能技术中取得了快速发展。MXene基气凝胶材料因其三维多孔网状结构、优越导电性、亲水性等优势,能够缩短离子传输路径与提高电荷转移效率,在构建柔性MSCs中发挥重要作用,如活性电极材料、柔性导电集流体、油墨印刷等。然而,开发低价、高效、高性能的柔性MSCs器件仍面临诸多挑战。三维(3D)打印能够构建几何形状复杂的3D结构,制造不同尺寸和形状的微型储能器件。为了优化其电化学性能,分别对3D打印技术分类及其最新进展、可打印MXenes材料的设计原理研究进行了综述,总结了它们在与可穿戴电子设备集成MSCs设备中的应用。并对MXenes材料在解决3D打印MSCs的挑战性问题与发展前景做出展望。     

Prediction of Carbon Dioxide Adsorption via Deep Learning

Porous carbons with different textural properties exhibit great differences in CO₂ adsorption capacity. It is generally known that narrow micropores contribute to higher CO₂ adsorption capacity. However, it is still unclear what role each variable in the textural properties plays in CO₂ adsorption. Herein, a deep neural network is trained as a generative model to direct the relationship between CO₂ adsorption of porous carbons and corresponding textural properties. The trained neural network is further employed as an implicit model to estimate its ability to predict the CO₂ adsorption capacity of unknown porous carbons. Interestingly, the practical CO₂ adsorption amounts are in good agreement with predicted values using surface area, micropore and mesopore volumes as the input values simultaneously. This unprecedented deep learning neural network (DNN) approach, a type of machine learning algorithm, exhibits great potential to predict gas adsorption and guide the development of next‐generation carbons.     

氨基酸酯Katritzky盐用于β,γ-不饱和酯和γ-酮酯合成的研究

β,γ-不饱和酯和γ-酮酯是重要的合成中间体, 从丰富的氨基酸衍生的Katritzky吡啶盐出发, 在可见光照射下, 合成了一系列的β,γ-不饱和酯和γ-酮酯, 该方法具有反应条件温和, 操作简单等优点, 且有良好的官能团兼容性, 所得的产物可进一步转化.     

γ-Al2O3-氧化石墨烯吸附材料用于尿液中核苷的检测

用γ-Al₂O₃纳米粒子键合的氧化石墨烯（GO）作为固相萃取吸附剂,与高效液相色谱法联用,建立了一种对人体尿液中4种核苷分离测定的新方法。采用透射电镜（TEM）、热重分析（TGA）及傅里叶红外光谱（FT-IR）对吸附剂进行表征。考察了洗脱液种类、吸附剂用量、样品体积及样品pH值对吸附性能的影响,通过平衡吸附量衡量吸附效果。在最佳萃取条件下,该吸附剂对核苷具有一定的富集能力。胞苷、肌苷、鸟苷在0.10~10 mg/L,尿苷在0.05~10 mg/L范围内呈现良好的线性关系,线性相关系数为0.9967~0.9973,检出限为0.010~0.021 mg/L,日内和日间相对标准偏差分别为0.1%~0.8%和1.0%~3.1%。实际尿样中,4种核苷的加标回收率为71.3%~107.4%,相对标准偏差（n=3）小于4.8%。该方法灵敏度高、精密度和回收率良好,可用于尿液样品中核苷类物质的富集和测定。     

Generation of Circular Optical Vortex Array

We report on a novel optical vortex array named circular optical vortex array, which is generated by the superposition of two concentric perfect optical vortices. The circular optical vortex array has a constant topological charge of +1 or ?1, the number and sign of which are determined by the topological charges of the two perfect optical vortices. Moreover, the radius of the circular optical vortex array is easily adjusted by using the cone angle of an axicon. Furthermore, the circular optical vortex array and multiple circular optical vortex array can be rotated by changing the initial phase difference of the perfect optical vortices on demand. This work demonstrates a complex structured optical field, which is of significance for applications such as optical tweezers, micro‐particle manipulation, and optical imaging.     

Micro fibrous entrapped ZnO-CaO/A1203 for high efficiency hydrogen production via methanol steam reforming

Sinter-locked microfibrous networks consisting of -3 vol.% of 8 p.m （dia.） nickel microfibers have been utilized to entrap -30vo1.% of 100-200 μm dia. porous AI203. ZnO and CaO were then highly dispersed onto the pore surface of entrapped A1203 by the incipient wetness impregnation method. Due to the unique combination of surface area, pore size/particle size, thermal conductivity, and void volume, the resulting microfibrous catalyst composites provided significant improvement of catalytic bed reactivity and utilization efficiency when used in methanol steam reforming. Roughly 260 mL/min of reformate, comprising 〉70% H2, 〈5% CO and trace CH4, with 〉97% methanol conversion, could be produced in a I cm3 bed volume of our novel microfihrous entrapped ZnO-CaO/Al2O3 catalyst composite at 470℃ with a high weight hourly space velocity （WHSV） of 15 h-1 using steam/methanol （1.3/1） mixture as feedstock. Compared to a packed bed of 100-200μm ZnO-CaO/Al2O3, our composite bed provided a doubling of the reactor throughput with a halving of catalyst usage.     

超声平面波同相正交信号频域波束形成算法

针对频域平面波波束形成算法尚不能直接应用于采用正交解调的超声成像系统中的实际问题,提出一种平面波同相正交信号频域波束形成方法.以平面波射频信号频域波束形成算法为基础,根据射频信号与同相正交信号波数空间变量之间的关系,推导了平面波同相正交信号与对应图像的频谱映射表达式,从而实现对正交解调后信号的频域超声图像重建.采用20...     

Quality Assessment of Artemisia rupestris L. Using Quantitative Analysis of Multi-Components by Single Marker and Fingerprint Analysis

The chromatographic fingerprint of 14 batches of Artemisia rupestris L. samples were established in this study. The constituents of ten components in Artemisia rupestris L. were determined using quantitative analysis of multi-components by single marker (QAMS) and the external standard method (ESM). Due to their stability and accessibility, chlorogenic acid and linarin were used as references to calculate the relative correction factors (RCFs) of apigenin-C-6,8-pentoside-hexoside, apigenin-C-6,8-di-pentoside, luteolin, 3,4-dicaffeoylquinic acid, 3,5-dicaffeoylquinic acid, 4,5-dicaffeoylquinic acid, chrysosplenetin B, and sbsinthin, based on high-performance liquid chromatography (HPLC). The value calculated by QAMS was consistent with that of the ESM, and the reproducibility of RCFs was found to be reliable. In conclusion, simultaneous determination of the ten components by the QAMS method and chromatographic fingerprint analysis were feasible and accurate in evaluating the quality of Artemisia rupestris L. and can be used as reference in traditional Chinese medicine quality control.