充分发展管流计算中的一种方法

本文结合摄动法、伽辽金法和有限差分法求解小曲率及小Dean数情形下充分发展的弯曲矩形管中的二次流流函数ψ、轴向速度w,该方法避免了直接求解N－S方程的巨大工作量,也克服了通常流函数法中构造高阶差分的困难.小曲率、小Dean数情形针对不同宽高比的计算结果与前人的计算与实验结果对比表明,该方法是成功的.     

Orthogonal wavelet analysis of counter gradient transport phenomena in turbulent asymmetric channel flow

In this paper four families of orthogonal wavelets are applied to analyze the turbulent counter gradient transport phenomena in fully developed asymmetric channel flows. The results show that: (1) In the instance of counter gradient transport, the principal scale of the coherent structure is responsible for the strong local counter gradient transport; (2) Counter gradient transport phenomena have a strong effect on the intermittency of turbulence; (3) Non-Gaussian part of the principal coherent structure is essential for counter gradient transport phenomena.The project supported by the National Natural Science Foundation of China (10272071, 10472063)     

CH3O和CO在Pd(111)表面偶联反应机理的理论研究

采用DMol³程序包中的GGA-PW91方法, 结合周期平板模型, 对CH₃O和CO在Pd(111)表面的反应进行了系统研究. 计算结果表明, 吸附在Pd(111)表面顶位上的CO分子中C原子所带正电荷最多, 容易与亲核试剂反应, 化学吸附能稍低, 有利于在表面上移动发生亲电插入反应; CH₃O 在Pd(111)表面fcc穴位吸附稳定, O原子上所带的负电荷较多, 易被亲电试剂进攻. 过渡态搜索表明, Pd(111)表面顶位上的CO与fcc穴位上CH₃O反应生成CH₃OOC的为放热反应, 反应能垒较低, 有利于偶联反应的进行.     

Krylov subspace projection method and its application on oil reservoir simulation

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三例基于5-(二甲基氨基)间苯二甲酸的锌(Ⅱ)/铜(Ⅱ)配合物的合成、晶体结构、Hirshfeld表面分析和荧光性质

利用配体 5-(二甲基氨基)间苯二甲酸(H₂dia)和咪唑(mdz)分别与锌(Ⅱ)和铜(Ⅱ)金属盐反应,制备了 3 例过渡金属配合物[Zn(dia)(mdz)₂]·2H₂O (1)、[Cu(dia)(mdz)₂(DMF)] (2)和[Cu(dia)(mdz)₂]·H₂O (3)。利用单晶 X射线衍射、元素分析、红外光谱、热重和Hirshfeld表面分析对其进行了结构表征。结果表明配合物1和2为一维线状链,1中每个四配位的Zn(Ⅱ)处于变形四面体中心,2中Cu(Ⅱ)中心拥有五配位的三角双锥几何构型。改变合成溶剂条件得到锯齿形一维链状配合物3,其四配位Cu(Ⅱ)中心展现出对称平面四边形构型。上述结果说明,金属离子几何构型以及合成溶剂可能对配合物结构具有重要影响。丰富的分子间氢键帮助3例配合物形成稳定的三维超分子结构。热重分析表明,3例配合物均具有良好的热稳定性。固体荧光分析表明配合物1具有较强荧光性,而配合物2和3荧光强度均远低于配体。     

2020 Roadmap on gas-involved photo-and electro-catalysis

In this roadmap, we address the development and perspectives of hydrogen evolution reaction, oxygen reduction reaction, oxygen evolution reaction, carbon dioxide reduction reaction and nitrogen reduction.     

Surface Iron Species in Palladium–Iron Intermetallic Nanocrystals that Promote and Stabilize CO2 Methanation

It is of pivotal importance to develop efficient catalysts and investigate the intrinsic mechanism for CO₂ methanation. Now, it is reported that PdFe intermetallic nanocrystals afforded high activity and stability for CO₂ methanation. The mass activity of fct-PdFe nanocrystals reached 5.3 mmol g⁻¹ h⁻¹, under 1 bar (CO₂:H₂=1:4) at 180 °C, being 6.6, 1.6, 3.3, and 5.3 times as high as that of fcc-PdFe nanocrystals, Ru/C, Ni/C, and Pd/C, respectively. After 20 rounds of successive reaction, 98 % of the original activity was retained for PdFe intermetallic nanocrystals. Further mechanistic studies revealed that PdFe intermetallic nanocrystals enabled the maintenance of metallic Fe species via a reversible oxidation–reduction process in CO₂ methanation. The metallic Fe in PdFe intermetallic nanocrystals induced the direct conversion of CO₂ into CO* as the intermediate, contributing to the enhanced activity.     

新试剂N-壬基-N′-(氨基对苯磺酸钠)硫脲(NPT)与Cu~(2 )显色反应的研究和应用

通过对新合成的显色剂N—壬基—N′—(氨基对苯磺酸钠)琉脲与Cu~(2 )显色反应的研究,确定了光度法测定铜,在pH 6.2～7.0的KH_2PO_4-Na_2B_4O_7缓冲溶液中,Cu~(2 )与NPT形成1:3的水溶性配合物,最大吸收波长为343.2nm,表观摩尔吸光系数ε_(343.2)=4.87×10~4L·mol~(-1)·cm~(-1)。Cu~(2 )含量在2～55μg/25ml范围内符合比耳定律,相关系数0.9999。方法灵敏度较高、选择性好,操作简便,稳定性好,已成功地运用于矿石及生物样品中铜的测定。     

A simple and efficient synthesis of 2-aryl-substituted benzimidazoles

Sodium hydrogen sulfite was used to promote condensation of o-phenylenediamine with aromatic aldehydes in dimethylformamide to obtain the corresponding 2-arylbenzimidazoles. The procedure is simple and convenient, and it implies inexpensive promoter and is characterized by short reaction time and easy purification of the final products. Published in Russian in Zhurnal Organicheskoi Khimii, 2008, Vol. 44, No. 6, pp. 872–874. The text was submitted by the authors in English.     

Effects of temperature change on the rheological property of modified multiwall carbon nanotubes

Applied Mathematics and Mechanics - Solvent-free nanofluids hold promise for many technologically significant applications. The liquid-like behavior, a typical rheological property of solvent-free...