Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials

Structural Chemistry - The ReaxFF-lg is used to simulate the thermal decomposition of the pure nitroglycerin (NG) and nitroglycerin/nano-Al (NG/Al) systems. The simulation results show that the...     

Investigation the response of BC3NT towards 5-fluorouracil drug in the both perfect and defected sate; A DFT calculations

Structural Chemistry - Density functional theory (DFT) calculations were employed to study the 5-fluorouracil (5FU) drug interaction strength with perfect and defective forms of boron carbide...     

Design and Investigation of a Dynamic Auto-Adjusting Ejector for the MED-TVC Desalination System Driven by Solar Energy

Ejectors have been widely used in multi-effect distillation, thermal vapor compression (MED-TVC) desalination systems due to their simple structures and low energy consumption. However, traditional fixed geometry ejectors fail to operate under unstable working conditions driven by solar energy. Herein, a dynamic auto-adjusting ejector, equipped with a needle at the nozzle throat, is proposed to improve the ejector’s performance under changeable operating conditions. A two-dimensional computational fluid dynamics (CFD) model is built to analyze the performance and flow field of the ejector. It is found that the achievable entrainment ratio gradually increases as the needle approaches the nozzle, and the entrainment ratio of the ejector is relatively stable, varying slightly between 1.1–1.2 when the primary pressure changes from 2.5 to 4 bar. Besides, the performance comparison between the proposed ejector and the traditional ejector is studied under the same primary pressure range. The entrainment ratio of the designed ejector was 1.6 times higher than that of the conventional ejector at a primary pressure of 2.5 bar. Furthermore, the average entrainment ratio of the designed ejector is 1.14, as compared to 0.84 for the traditional ejector. Overall, the proposed auto-adjusting ejector could be potentially used in MED-TVC desalination systems under variable conditions.     

Natural Antioxidants,Tyrosinase and Acetylcholinesterase Inhibitors from Cercis glabra Leaves

Cercis glabra is a plant belonging to the legume family, whose flowers and barks are commonly used as food and traditional Chinese medicines. However, its leaves are usually disposed of as wastes. This research comprehensively investigated the bioactive constituents of C. glabra leaves, and two new phenolic, ceroffesters A-B (1–2) and thirteen known compounds (3–15) were isolated. Their structures were elucidated by spectroscopic methods such as nuclear magnetic resonance (1D NMR and 2D NMR), high-resolution electrospray ionization mass spectra (HR-ESI-MS), optical rotatory dispersion (ORD) and electronic circular dichroism (ECD). All of them were assessed for their antioxidant activities through ABTS, DPPH and PTIO methodologies, and evaluated for inhibitory activities against two enzymes (mushroom tyrosinase and acetylcholinesterase). As a result, compounds 3–6, 10 and 13 exhibited evident antioxidant activities. Meanwhile, compounds 5, 10 and 13 showed the most potent tyrosinase inhibitory activities, with IC₅₀ of 0.64, 0.65 and 0.59 mM, and compared with the positive control of 0.63 mM (kojic acid). In the initial concentration of 1 mg/mL, compounds 3, 5 and 6 demonstrated moderate inhibitory activities against acetylcholinesterase with 85.27 ± 0.06%, 83.65 ± 0.48% and 82.21 ± 0.09%, respectively, compared with the positive control of 91.17 ± 0.23% (donepezil). These bioactive components could be promising antioxidants, tyrosinase and acetylcholinesterase inhibitors.     

Density Functional Theory Study of the Point Defects on KDP (100) and (101) Surfaces

Surface defects are usually associated with the formation of other forms of expansion defects in crystals, which have an impact on the crystals’ growth quality and optical properties. Thereby, the structure, stability, and electronic structure of the hydrogen and oxygen vacancy defects (V_H and V_O) on the (100) and (101) growth surfaces of KDP crystals were studied by using density functional theory. The effects of acidic and alkaline environments on the structure and properties of surface defects were also discussed. It has been found that the considered vacancy defects have different properties on the (100) and (101) surfaces, especially those that have been reported in the bulk KDP crystals. The (100) surface has a strong tolerance for surface V_H and V_O defects, while the V_O defect causes a large lattice relaxation on the (101) surface and introduces a deep defect level in the band gap, which damages the optical properties of KDP crystals. In addition, the results show that the acidic environment is conducive to the repair of the V_H defects on the surface and can eliminate the defect states introduced by the surface V_O defects, which is conducive to improving the quality of the crystal surface and reducing the defect density. Our study opens up a new way to understand the structure and properties of surface defects in KDP crystals, which are different from the bulk phase, and also provides a theoretical basis for experimentally regulating the surface defects in KDP crystals through an acidic environment.     

Solid Sampling Pyrolysis Adsorption-Desorption Thermal Conductivity Method for Rapid and Simultaneous Detection of N and S in Seafood

In this work, a rapid method for the simultaneous determination of N and S in seafood was established based on a solid sampling absorption-desorption system coupled with a thermal conductivity detector. This setup mainly includes a solid sampling system, a gas line unit for controlling high-purity oxygen and helium, a combustion and reduction furnace, a purification column system for moisture, halogen, SO₂, and CO₂, and a thermal conductivity detector. After two stages of purging with 20 s of He sweeping (250 mL/min), N₂ residue in the sample-containing chamber can be reduced to <0.01% to improve the device’s analytical sensitivity and precision. Herein, 100 s of heating at 900 °C was chosen as the optimized decomposition condition. After the generated SO₂, H₂O, and CO₂ were absorbed by the adsorption column in turn, the purification process executed the vaporization of the N-containing analyte, and then N₂ was detected by the thermal conductivity cell for the quantification of N. Subsequently, the adsorbed SO₂ was released after heating the SO₂ adsorption column and then transported to the thermal conductivity cell for the detection and quantification of S. After the instrumental optimization, the linear range was 2.0–100 mg and the correlation coefficient (R) was more than 0.999. The limit of detection (LOD) for N was 0.66 μg and the R was less than 4.0%, while the recovery rate ranged from 95.33 to 102.8%. At the same time, the LOD for S was 2.29 μg and the R was less than 6.0%, while the recovery rate ranged from 92.26 to 105.5%. The method was validated using certified reference materials (CRMs) and the measured N and S concentrations agreed with the certified values. The method indicated good accuracy and precision for the simultaneous detection of N and S in seafood samples. The total time of analysis was less than 6 min without the sample preparation process, fulfilling the fast detection of N and S in seafood. The establishment of this method filled the blank space in the area of the simultaneous and rapid determination of N and S in aquatic product solids. Thus, it provided technical support effectively to the requirements of risk assessment and detection in cases where supervision inspection was time-dependent.     

Ultrabright AIEdots with tunable narrow emission for multiplexed fluorescence imaging

AIEgen doped fluorescent nanodots (AIEdots) have attracted lots of attention, due to their superior characteristics as fluorescent probes, such as excellent photostability, large Stokes shift, high brightness and tunable emission. Unfortunately, most of the currently available AIEdots exhibit broad emission bandwidth, which limits their applications in multiplexed fluorescence imaging and detection. In this work, the strategy of designing and fabricating narrow emissive AIEdots (NE-AIEdots) with tunable wavelengths was presented by constructing a light-harvesting system with high energy transfer efficiency. Efficient intra-particle energy transfer from highly doped AIEgens, serving as the light-harvesting antenna, to the lightly doped narrow emissive fluorophore, resulted in high brightness and narrow emission. The emission band of NE-AIEdots with the full-width-at-half-maximum varied from 18 to 36 nm was 3–6.3 times narrower than that of traditional AIEdots. The single-particle brightness of NE-AIEdots was over 5-times that of commercial quantum dots under the same excitation and collection conditions. Taking advantage of the superior performance of these NE-AIEdots, multiplexed fluorescence imaging of lymph nodes in living mice was realized, which supported the future applications of NE-AIEdots for in vivo multiplexed labeling and clinical surgery.

AIEdots with high brightness and narrow emission bandwidth were developed for multiplexed in vitro and in vivo fluorescence imaging.     

含有部分脱胶的浅埋圆衬砌对SH波的散射

采用复变函数法研究了含有部分脱胶的浅埋圆形衬砌对SH波的散射问题.首先,将所研究的区域分成两个域,在圆形衬砌中构造一个满足脱胶部分应力自由的散射波函数,将其展开为含有一个待定系数的Fourier级数;而在介质半空间中应满足脱胶部分应力自由,公共边界处位移和应力连续的边界条件.然后,在"公共边界"上实施"契合",与此同时,可构造出脱胶结构,进而得到求解该同题的无穷代数方程组.最后,针对目前工程上应用较广的两种典型浅埋衬砌进行算例分析,给出了地表位移的数值结果,并讨论了入射波参数、脱胶位置以及埋深对地表位移的影响结果.     

反射率的数值反演

通过分析热流边界条件下的一维热传导过程,提出并实现了由后表面温度变化历史曲线反演前表面反射率变化历史曲线的数值方法。通过一维热传导的正向和反演计算过程,验证了反演程序的可靠性。对数值反演计算和实验测量两种方式得到的反射率曲线进行了对比,结果显示,两条反射率曲线在变化趋势上符合较好,初步验证了一维温度场中数值反演方法的可行性。