高密度和高粘度比率下气液两相流动的数值模拟

本文在VOF方法的基础上,采用粗细两套网格对高密度和高粘度比率下的气液两相流动模拟进行了研究分析.在细网格中求解流体体积函数方程,在粗网格中采用交错网格求解动量方程和压力修正方程,通过粗细网格间的数据传递获得求解动量方程时需要的准确的界面密度和粘度及控制体密度,克服了高密度和高粘度比率下通过插值方法计算界面密度和粘度及控制体密度带来较大误差的困难,保证了质量和动量同时守恒.高密度和高粘度比率下气液两相流动中气液交界面处密度、速度和压力急剧变化,为了保证格式的有界性和稳定性,采用稳定的有界高阶组合格式STOIC.最后模拟了不同工况下气泡在液体中的运动,并通过实验和模拟结果验证了方法的可行性及准确性.     

Silver(I) Complexes of Schiff Bases Derived from Thiophene-2,5-dicarboxaldehyde and Furan-2,5-dicarboxaldehyde

The reactions of Schiff bases, derived by the condensation of thiophene-2,5-dicarbaldehyde and furan-2,5-dicarbaldehyde with 2-thienylmethylamine or 2-furanmethylamine, with silver nitrate have been studied in refluxing anhydrous methanol under nitrogen atmosphere. Complexes thus formed have been isolated and characterized by elemental analysis, electrical conductance, cyclic voltammetry, and ¹H NMR, ¹³C NMR, IR, LTV-Vis, and mass spectroscopic studies. The experimental results reveal that the complexes are primarily ionic in nature, consisting of (L)₃Ag₂ dication and Ag(NO₃)₃ negatively charged dianions. The molecular structure of one of the complexes, [((C₄H₃O)CH₂N? CH(C₄H₂S)CH? NCH₂(C₄H₃O))₃Ag₂] [Ag(NO₃)₃] has been studied in the solid state. The complex is crystallized in the triclinic space group $ {\rm P}\bar 1 $ with a = 12.889(7) Å, b = 14.884(5) Å, c = 15.084(6) Å, α = 92.18(4)°, β = 79.78(4)°, γ = 110.92(4)°. The structure is disordered. Each Ag in dication is tri-coordinated by three azomethine N atoms from three ligands, and each ligand employs two azomethine N atoms to coordinate to two Ag ions such that the geometry around the Ag ?Ag axis conforms to a propeller-shape. The two Ag ions are between the two N₃ planes with Ag ? Ag distance ca. 4.8.1 Å. There is no bonding between any Ag ion and any thiophene of the three ligands. However, two Ag ions and three thiophene S atoms form a trigonal bipyramidal geometry.     

Palladacycle-catalyzed highly efficient kinetic resolution of 1-hydroxy-2-aryl-1,2-dihydronaphthalenes via dehydration reaction

Palladacycles showed their high efficiency in the kinetic resolution of 1-hydroxy-2-aryl-1,2-dihydronaphthalenes via dehydration, providing optically active products in high yields and high ee with an S factor up to 26. The superiority of a benzylic-substituted palladacycle in asymmetric induction was also demonstrated.     

Frontispiece: Stainless Steel-Like Passivation Inspires Persistent Silicon Anodes for Lithium-Ion Batteries

Passivation of stainless steel by additives forming mass-transport blocking layers is widely practiced, where Cr element is added into bulk Fe−C forming the Cr₂O₃-rich protective layer. Here we extend the long-practiced passivation concept to Si anodes for lithium-ion batteries, incorporating the passivator of LiF/Li₂CO₃ into bulk Si. The passivation mechanism is studied by various ex situ characterizations, redox peak contour maps, thickness evolution tests, and finite element simulations. The results demonstrate that the passivation can enhance the (de)lithiation of Li-Si alloys, induce the formation of F-rich solid electrolyte interphase, stabilize the Si/LiF/Li₂CO₃ composite, and mitigate the volume change of Si anodes upon cycling. The 3D passivated Si anode can fully retain a high capacity of 3701 mAh g⁻¹ after 1500 cycles and tolerate high rates up to 50C. This work provides insight into how to construct durable Si anodes through effective passivation.     

Al掺杂6H-SiC的磁性研究与理论计算

d~0铁磁性SiC被认为是自旋电子学领域的关键材料之一,受到广泛关注.本文采用氩气气氛保护的共烧掺杂方法制备具有d~0铁磁性的Al掺杂6H-SiC粉体.氩气气氛能有效抑制SiC在高温下的分解,保护Al的有效掺入.所制备的粉体磁滞回线明显,矫顽力大,饱和磁矩达到0.07 emu/g.随着煅烧温度的升高,粉体从原来的抗磁性逐渐转变为铁磁性,当温度进一步升高至2200℃以上时,粉体重新表现为抗磁性.采用第一性原理计算了其磁性的来源,并分析其净自旋在正空间中的分布情况.计算表明,Al原子与空位的共同作用产生了1.0μB的局域磁矩,且其在c轴方向具有较稳定磁耦合作用.Al掺杂6H-SiC粉体的磁性主要来自于C原子的p轨道电子.     

钕的电子拉曼光谱和一种新的拉曼增强机理

拉曼光谱是研究分子体系微观结构的一种有力工具 [1] ,由于拉曼信号弱 ,在一定程定上影响了拉曼光谱的应用 .为解决此问题 ,人们一方面采用各种先进的光谱测试技术 ,另一方面广泛运用各种拉曼增强机理 ,以提高拉曼光谱的灵敏度 .到目前为止 ,公认的拉曼增强机理只有共振拉曼增强和表面拉曼增强两种 .最近 ,文献报道了一种称为聚集增强的拉曼增强机理[2 ] .众所周知 ,f电子使稀土具有极丰富的电子能级结构 ,使得稀土元素在发展各种高性能的功能材料方面具有巨大的潜在价值 [3～ 5] .人们利用稀土的能级结构发展各种探针技术以表征分子体系在…     

祁州漏芦中蜕皮甾酮类化学成分的研究

从祁州漏芦的根中分离得到7个蜕皮甾酮化合物,采用近代光谱方法鉴定其为ajugasteroneC-2,3;20,22-diacetonide(1);25-deoxy-9(11)-dehydro-20-hydroxyecdysone-20,22-monoacetonide(2);ajugasteroneC-20,22-monoacetonide(3);ajugasteroneC(4);rhapontisteroneC(5);ecdysterone(6);11α-hydrox-yecdysteroneecdysterone(7).其中化合物1和2是在自然界中首次分离到的新化合物,化合物3是首次在祁州漏芦中分离得到的.     

Study on the Ring-opening of α-L-arabinopyranoside Benzylidene Acetals

OSW-1 was isolated from the bulbs of Ornithogalum saundersiae by Satoshi Kubo of Japan in 1992,which is 100 times more potent than other anticancer agents available in clinical use,such as CTP and TAX. The oligosaccharides of OSW-1 is composed of 2-O-acetyl-α-L-arabinopyranoside and 2-O-4-methoxybenzoyl-β-D-xylopyranosyl by 1-3. We study on the Synthesis of the oligosaccharides of OSW-1. Now we suggest the possible pathway of 2-O-acetyl-α-L-arabinopyranoside, especially study on the ring-opening of its benzylidene acetals.     

Base-catalyzed cascade 1,6-sulfur-Michael/Henry reaction of trifluoromethyl-substituted styrylisoxazoles: Diastereoselective synthesis of tetrahydrothiophenes with a trifluoromethylated quaternary center

An effective diastereoselective [3+2] annulation of 1,4-dithiane-2,5-diol to trifluoromethyl-substituted styrylisoxazoles catalyzed by DABCO is described, giving highly functionalized tetrahydrothiophenes containing trifluoromethylated quaternary center in excellent yields and diastereoselectivities.     

Chemical Synthesis of Native S-Palmitoylated Membrane Proteins through Removable-Backbone-Modification-Assisted Ser/Thr Ligation

The preparation of native S-palmitoylated (S-palm) membrane proteins is one of the unsolved challenges in chemical protein synthesis. Herein, we report the first chemical synthesis of S-palm membrane proteins by removable-backbone-modification-assisted Ser/Thr ligation (RBM^GABA-assisted STL). This method involves two critical steps: 1) synthesis of S-palm peptides by a new γ-aminobutyric acid based RBM (RBM^GABA) strategy, and 2) ligation of the S-palm RBM-modified peptides to give the desired S-palm product by the STL method. The utility of the RBM^GABA-assisted STL method was demonstrated by the synthesis of rabbit S-palm sarcolipin (SLN) and S-palm matrix-2 (M2) ion channel. The synthesis of S-palm membrane proteins highlights the importance of developing non-NCL methods for chemical protein synthesis.