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.     

一株产羧酸酯酶菌的鉴定及酯酶特征的研究

目的:鉴定中国白酒发酵过程中的微生物种类，研究关键酶的特征与作用机制有利于提高白酒的优质品率。方法:本研究用形态学和生理学、16S rRNA、gyr B基因和antiSMASH分析的方法对酒曲中的一株微生物进行了验证；对该菌株的特性进行了研究，采用分子建模的方法获得了羧酸酯酶的3D模型，用分子对接的方法探讨了该菌株的羧酸酯酶的机理。结果:该菌株为产羧酸酯酶的革兰氏阴性菌Pb1（MW580690）；该菌株呈现典型的S型生长曲线，产物曲线为S型，羧酸酯酶活化最优pH范围为5.0~9.0。分子对接结果显示Phe21A为该酶具有催化活性的主要氨基酸，水解三丁酸甘油酯为丁酸和甘油。分子对接结果显示三丁酸甘油酯经过构象变化被转移到催化中心后，进一步被加工；酶的亲水性和疏水性的相互作用表面有利于配体向下转移，进而从疏水性通道释放产物到的酶表面。结论:产羧酸酯酶的菌株为贝莱斯芽胞杆菌，并为羧酸酯酶水解三丁酸甘油酯类物质的底物识别、转移和催化机理提供了新的见解。     

A Case Report of Germline Compound Heterozygous Mutations in the BRCA1 Gene of an Ovarian and Breast Cancer Patient

The germline carrier of the BRCA1 pathogenic mutation has been well proven to confer an increased risk of breast and ovarian cancer. Despite BRCA1 biallelic pathogenic mutations being extremely rare, they have been reported to be embryonically lethal or to cause Fanconi anemia (FA). Here we describe a patient who was a 48-year-old female identified with biallelic pathogenic mutations of the BRCA1 gene, with no or very subtle FA-features. She was diagnosed with ovarian cancer and breast cancer at the ages of 43 and 44 and had a strong family history of breast and gynecological cancers.     

Impact of gypsum on flotation of scheelite and fluorite using sodium oleate as collector

ABSTRACT

In this study, effect of calcium and gypsum on scheelite and fluorite was investigated using sodium oleate as collector. Micro-flotation and contact angle results showed that the adsorption of calcium could inhibit the hydrophobicity of scheelite and fluorite. Moreover, sulfate could enhance the inhibition. FT-IR results showed that calcium could be priori precipitated into calcium oleate and adsorb on mineral surface. The adsorption of calcium could increase the scheelite potential to IEP, while it showed limited effect on fluorite potential. However, the interaction of calcium on scheelite and fluorite in gypsum solution was more complex than that in calcium solution.     

Revealing Electrical-Poling-Induced Polarization Potential in Hybrid Perovskite Photodetectors

Despite recent rapid advances in metal halide perovskites for use in optoelectronics, the fundamental understanding of the electrical-poling-induced ion migration, accounting for many unusual attributes and thus performance in perovskite-based devices, remain comparatively elusive. Herein, the electrical-poling-promoted polarization potential is reported for rendering hybrid organic–inorganic perovskite photodetectors with high photocurrent and fast response time, displaying a tenfold enhancement in the photocurrent and a twofold decrease in the response time after an external electric field poling. First, a robust meniscus-assisted solution-printing strategy is employed to facilitate the oriented perovskite crystals over a large area. Subsequently, the electrical poling invokes the ion migration within perovskite crystals, thus inducing a polarization potential, as substantiated by the surface potential change assessed by Kelvin probe force microscopy. Such electrical-poling-induced polarization potential is responsible for the markedly enhanced photocurrent and largely shortened response time. This work presents new insights into the electrical-poling-triggered ion migration and, in turn, polarization potential as well as into the implication of the latter for optoelectronic devices with greater performance. As such, the utilization of ion-migration-produced polarization potential may represent an important endeavor toward a wide range of high-performance perovskite-based photodetectors, solar cells, transistors, scintillators, etc.     

亲子乐园空调送风方式的数值模拟研究

大型综合室内亲子乐园属于高大空间,设有游乐设施和游戏的特殊性使得对空间的舒适性要求一致,但是送风气流遇阻严重,室内存在较多气流死角,影响室内空气质量和儿童健康。因此其空调设计不仅需要考虑温度、风速的空间均匀度,还要考虑各点的空气龄和PMV-PPD指标。以天津某亲子乐园为研究对象,利用scSTREAM软件对适用于该房间的辐射供冷加新风、置换通风、混合通风三种空调方式的送风效果进行数值模拟分析,从流场的均匀性、人员的热舒适性等方面对模拟结果进行探讨,研究结果表明辐射供冷加新风方式的空间均匀性和PMV指标最佳,混合通风方式的空气龄最小。