Research on slope reliability analysis using multi-kernel relevance vector machine and advanced first-order second-moment method

Engineering with Computers - To increase the efficiency and accuracy in slope stability analysis, a reliability analysis method based on machine learning and the advanced first-order second-moment...     

溶液法合成的功能无机材料氧化镍对钙钛矿太阳能电池光电性能的影响

功能无机材料氧化镍 （NiO_x） 作为钙钛矿太阳能电池中最有前途的空穴传输材料之一，其有着高空穴迁移率、良好的稳定性、易于加工以及适合的费米能级等优点。但是，由于 NiO_x自身固有电导率低，Ni空位的电离能相当大，未掺杂的 NiO_x中空穴密度受到很大限制，加上孔洞的积累增加了载流子复合的可能，从而降低了有效的电荷收集。因此，优化 NiO_x薄膜的成膜质量是解决上述问题的关键。本文通过溶液法使用乙二醇甲醚（MEA）、乙醇（EA）和去离子水作为溶液，分别制备了 DME-NiO_x、EA-NiO_x 和 NCs-NiO_x 薄膜，并在浓度调节范围内对基于 NiO_x的钙钛矿器件进行优化，最终得到了光电转化效率 （PCE） 为 18.50%，开路电压 (V_oc) 为 1.034 V，短路电流 (J_sc) 为 22.94 mA/cm²，填充因子 （FF） 为 78% ...     

Good dielectric performance and broadband dielectric polarization in Ag,Nb co-doped TiO2

Due to the demand of miniaturization and integration for ceramic capacitors in electronic components market, TiO₂-based ceramics with colossal permittivity has become a research hotspot in recent years. In this work, we report that Ag⁺/Nb⁵⁺ co-doped (Ag_1/4Nb_3/4)_xTi_1−xO₂ (ANTOx) ceramics with colossal permittivity over a wide frequency and temperature range were successfully prepared by a traditional solid–state method. Notably, compositions of ANTO0.005 and ANTO0.01 respectively exhibit both low dielectric loss (0.040 and 0.050 at 1 kHz), high dielectric permittivity (9.2 × 10³ and 1.6 × 10⁴ at 1 kHz), and good thermal stability, which satisfy the requirements for the temperature range of application of X9R and X8R ceramic capacitors, respectively. The origin of the dielectric behavior was attributed to five dielectric relaxation phenomena, i.e., localized carriers' hopping, electron–pinned defect–dipoles, interfacial polarization, and oxygen vacancies ionization and diffusion, as suggested by dielectric temperature spectra and valence state analysis via XPS; wherein, electron-pinned defect–dipoles and internal barrier layer capacitance are believed to be the main causes for the giant dielectric permittivity in ANTOx ceramics.     

二次喷丸诱导应力及变形工程预测方法

为建立二次喷丸的等效分析方法,在单次喷丸诱导应力及饱和度已知的情况下,进行金属零件二次喷丸的诱导应力和变形的工程预测.以单次喷丸的饱和度曲线为分析基础,讨论了二次喷丸饱和度与喷丸时间的变化规律.用正弦函数的形式表达喷丸诱导应力,并建立了零件的平均诱导应力和饱和度之间的关系.结果表明:针对弹丸尺寸不同的二次喷丸过程,进行了基于多弹丸随机喷丸技术的有限元仿真,得到的喷丸诱导应力与理论结果相差5％左右;针对喷丸压力不同的二次喷丸过程,使用标准阿尔门试片进行了喷丸试验,试片变形与理论结果相差3％左右.仿真和试验结果均表明提出的预测方法有效、准确,可较好地预测二次喷丸后零件的残余应力和变形.     

N-苄氧羰基甘氨酰-L-脯氨酸与4'-去甲基表鬼臼毒素的拼接合成及其抗肿瘤活性评价

以4'-去甲基表鬼臼毒素和N-苄氧羰基甘氨酰-L-脯氨酸为原料,通过酯化反应首次得到两种不同构型的拼接产物(3a、3b),其结构经1HNMR、13C NMR和ESI-MS确认.利用MTT法考察化合物3a、3b对HepG2、THP-1、Hela、MCF-7细胞的抑制活性.结果表明,化合物3a、3b对四种细胞都具有抑制作用,以化合物3b对THP-1细胞的作用最突出,其抑制强度是依托泊苷的16.5倍.     

Studies on waterline corrosion processes and corrosion product characteristics of carbon steel in 3.5 wt% NaCl solution

The waterline corrosion behaviors of carbon steel partially immersed in a 3.5 wt% NaCl solution were investigated using the wire beam electrode technique, and the effects of corrosion products on the processes of waterline corrosion were analyzed. The results demonstrated that the initial stage and development stage of waterline corrosion were mainly controlled by the concentration and diffusion of dissolved oxygen, respectively, and the deceleration stage of waterline corrosion was mainly affected by corrosion products. The main component of the yellow corrosion products was γ-FeOOH, and γ-FeOOH that exhibited a high reduction reactivity could be involved in the cathodic reaction. The black corrosion products were mainly composed of Fe₃O₄ with strong thermodynamic stability and the processes of dissolved oxygen diffusion and ion transports were obviously affected due to the continuous accumulation of Fe₃O₄ on the surface of the electrodes. Polarity reversals were observed on the single electrodes below the waterline, but the reasons for the phenomena were different from each other.     

翼面热颤振的分区协调耦合推进时域研究

提出了基于分区协调耦合推进的翼面热颤振时域研究方法，其中气动力和气动热采用有限体积法求解，且流场空间离散采用AUSM+格式，而结构温度场采用有限元法求解。采用模态叠加法进行结构瞬态响应的求解，在耦合面上采用基于虚拟空间的插值方法进行耦合变量的传递。研究了高超声速翼面的热颤振问题，获得了不同马赫数下的翼面温度场分布。根据“频率重合理论”获得了热环境下翼面一阶弯曲和一阶扭转频率的相互靠近导致了翼面临界颤振速度下降的结论。     

Identification of Novel Fragments Binding to the PDZ1-2 Domain of PSD-95

Inhibition of PSD-95 has emerged as a promising strategy for the treatment of ischemic stroke, as shown with peptide-based compounds that target the PDZ domains of PSD-95. In contrast, developing potent and drug-like small molecules against the PSD-95 PDZ domains has so far been unsuccessful. Here, we explore the druggability of the PSD-95 PDZ1-2 domain and use fragment screening to investigate if this protein is prone to binding small molecules. We screened 2500 fragments by fluorescence polarization (FP) and validated the hits by surface plasmon resonance (SPR), including an inhibition counter-test, and found four promising fragments. Three ligand efficient fragments were shown by ¹H,¹⁵N HSQC NMR to bind in the small hydrophobic P⁰ pockets of PDZ1-2, and one of them underwent structure-activity relationship (SAR) studies. Overall, we demonstrate that fragment screening can successfully be applied to PDZ1-2 of PSD-95 and disclose novel fragments that can serve as starting points for optimization towards small-molecule PDZ domain inhibitors.     

Enzyme-Activated Prodrug-Based Smart Liposomes Specifically Enhance Tumor Hemoperfusion with Efficient Drug Delivery to Pancreatic Cancer Cells and Stellate Cells

Tumor-specific enhanced delivery of chemotherapeutics and modulators to tumor cells and activated pancreatic stellate cells (aPSCs), respectively, represents safer and more effective therapy for pancreatic cancer. Herein, a membrane type 1-matrix metalloproteinase (MT1-MMP)-cleavable spacer is used to assemble low-density cRGDfK onto thermosensitive liposomes loaded with phosphorylated calcipotriol (PCAL) and doxorubicin (DOX), yielding MR-T-PD. The liposome-linked cRGDfK prodrug on MR-T-PD surface is first activated by MT1-MMP, which is selectively expressed on tumor endothelial cells, to release cRGDfK. The free cRGDfK specifically promotes tumor angiogenesis, leading to 3.4-fold higher accumulation and a wider distribution of MR-T-PD in tumors. Furthermore, MR-T-PD rapidly releases PCAL and DOX into the interstitium under heat treatment. The released DOX enters tumor cells to induce apoptosis, whereas the PCAL prodrug is converted to CAL by alkaline phosphatase on the surface of aPSCs; CAL can then enter aPSCs to induce quiescence and promote the antitumor effect of DOX. Finally, by enhancing the exposure of DOX and CAL to tumor cells and aPSCs, respectively, in a tumor-specific manner, MR-T-PD exerts superior efficacy (a 5.9-fold decrease in tumor weight) without causing additional side effects. Overall, this prodrug-based smart liposome system represents a promising paradigm for pancreatic cancer therapy.     

Theoretical study on a kind of cyclization mechanism of boron trichloride and hexamethyldisilazane to form the borazine ring for SiBCN ceramics precursor

Borazine rings act as a pivotal part in siliconboroncarbonitride ceramics (SiBCN) for high-temperature stability and great resistance to crystallization. A detailed investigation of the ring formation mechanism will guide the design and synthesis of SiBCN to meet application requirements under extreme conditions. Boron trichloride (BCl₃) and hexamethyldisilazane (HN(SiMe₃)₂) are common raw materials for the synthesis of precursors for SiBCN. In this paper, quantum chemical calculation was used to study the cyclization reaction mechanism between BCl₃ and HN(SiMe₃)₂ to form trichloroborazine (TCBZ) at the MP2/6-31G (d,p) level of theory. We discussed the structure properties, reaction pathways, energy barriers, reaction rates, and other aspects in detail. The results show that BCl₃ and HN(SiMe₃)₂ alternately participate in the reaction process, accompanied by the release of trimethylchlorosilane (TMCS), and that the entire reaction shows an absolute advantage in terms of energy. In the Step by step reaction, lower reaction barriers are formed due to the introduction of BCl₃ with more heat released compared to that for the introduction of HN(SiMe₃)₂. The final single-molecule cyclization and TMCS elimination steps are found to be faster compared to all previous bimolecular reactions.