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.     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.     

甲玛地区角岩矿微生物浸出的试验研究

介绍了西藏华泰龙矿业开发有限公司角岩的矿石性质,针对该低品位铜矿石进行了详细的微生物浸出试验研究,在原矿铜品位仅为0.12%、SiO_2含量高达69.12%的情况下,用接种量为10%的浸矿菌液,浸出1 d时,铜浸出率即为34.44%,浸出11 d时,浸出率达到70.02%,此时较无菌条件下的浸出率高出17.46个百分点。     

基于学习进程的学习评估在大学化学教学中的实践

高等教育质量提升的关键在于课程教学质量的不断完善。作为高等教育的重要环节,化学课程教学在非化学化工专业人才的知识体系构建、能力培养、素质养成方面有着不可或缺的作用。大学化学课程的教学实践表明,基于学习进程的评估有利于激发学生的学习积极性,显著提高教学班的整体成绩并实现课程教学质量的提升。     

基于材料力学性能的最低设计金属温度曲线分析

铁素体钢在低温条件下存在明显的韧脆转变现象。为防止脆断事故的发生,需要确定铁素体钢制压力容器的最低使用温度。针对ASME中的A^D四条冲击豁免曲线,对应地选取了4种材料,基于材料实际的屈服强度和参考温度,按照ASME中豁免曲线的计算方法,计算得到4种材料的最低设计金属温度曲线,并与对应的A^D曲线对比,定量地分析ASME中豁免曲线的保守性。结果表明,ASME中的豁免曲线相对于材料自身的最低设计金属温度曲线保守性较大;韧性相近的材料被划分到不同的豁免曲线,使得韧性富裕量差异较大,对于某些材料,其断裂韧性被低估。     

Structural modification of aminoclay for catalytic applications

Abstract

An eco-friendly catalyst system was synthesized using three step reaction. The Cu nanoparticles bridged aminoclay catalyst was analyzed using various analytical techniques. The structure of the catalyst was confirmed by FTIR and XRD. The synthesized catalyst system was used for the reduction of p-nitrophenol (NP), Cr(VI), and fluorescein (Flur) dye individually, as well as in their mixture forms. The k_app value was computed to access the efficiency of the catalyst. The results indicated that the k_app value of the individual system is higher than that of the mixture systems due to the absence of the complex formation reaction. The catalytic performance of the catalyst was also tested for the Schiff base (SB) formation between poly(ethyleneglycol) (PEG) and aniline (ANI) in an oxygen atmosphere. The ¹H-NMR spectroscopy result indicates that the present catalyst system produced 86% yield.     

Effect of nanoparticles orientation on morphology of polymeric nanocomposite foams: preparation of foamed nanocomposite fibers by supercritical carbon dioxide

ABSTRACT

Polymeric foams have received increasing attention in both academic and industrial communities. Using of nanoparticles as heterogeneous nucleation agent has been verified as one of the most valid means to enhance cell nucleation and improve cell morphology. However, few researches have been conducted to investigate the effect of the nanoparticles’ spatial orientation on their nucleation efficiency. In this work, to study the influence of the orientation of nanoparticles on their performance in improving morphology of polymeric foam, thermoplastic polyurethane (TPU) composite fibers with different nanoparticles (carbon nanotubes, graphene and SiO₂) were prepared by using different traction speeds. The different traction speeds lead to different orientation state of the nanoparticles which then resulted different nucleation effect. It was found that carbon nanotubes (CNTs) were easily oriented and aligned along the fiber length direction under the high traction speed, while graphene and SiO₂ nanoparticles did not show orientation under the traction speed in this study. As a result, the foam of TPU/CNTs composite fibers from high traction speed exhibited a much smaller cell size and higher cell density compared to the foams of the fibers from low traction speeds, while TPU/graphene, and TPU/SiO₂ composite fibers with different traction speeds showed almost similar cell size and size density after foaming, indicating that the orientated nanoparticles possessed higher heterogeneous nucleation efficiency. To our best knowledge, this work, for the first time, demonstrated the high nucleation effect of the aligned nanoparticles, which hopefully open a new path for improving the cell morphology of polymeric foam materials.     

Simultaneous improvement of thermal conductivity and mechanical properties for mechanically mixed ABS/h-BN composites by using small amounts of hyperbranched polymer additives

Recently, thermal interface materials (TIMs) are in great demands for modern electronics. For mechanically mixed polymer composite TIMs, the thermal conductivity and the mechanical properties are generally lower than expected values due to the sharply increased viscosity and poor filler dispersion. This work shows that addition of a small amount of polyester-based hyperbranched polymer (HBP) avoided the trade-off in mechanically mixed ABS/hexagonal boron nitride (h-BN) composites. After adding 0.5 wt% HBP, the maximum h-BN content in the composites increased from 50 to 60 wt%. The out-of-plane, in-plane thermal conductivity, and tensile strength of ABS/h-BN with 50 wt% h-BN were 0.408, 0.517 W/mK, and 18 MPa, respectively, and were increased to 0.729, 0.847 W/mK, and 32 MPa by adding 0.5 wt% HBP, while 0.972, 1.12 W/mK, and 29.5 MPa were achieved for ABS/h-BN/HBP with 60 wt% h-BN. The morphological and rheological results proved that these enhancements are due to the improved h-BN dispersion by decreasing viscosity of composites during mixing. Theoretical modeling based on the modified effective medium theory confirmed such results and showed that the interfacial thermal resistance also decreased slightly. Thus, this work demonstrates a facile and scalable method for simultaneously improving the thermal conductivity and mechanical properties of thermoplastic-based TIMs.