20#管线钢在役焊接HAZ的组织与性能研究

在役焊接过程中，管内流动介质的快速冷却，易使接头出现氢致裂纹。对20^#管线钢在不同冷却条件和不同焊接线能量下的HAZ的组织性能进行了模拟研究。结果表明，在流动水冷却下，HAZ出现较多的贝氏体、马氏体和MA组元等不平衡组织，使得HAZ的硬度高达330HvN5，性能最差。采用大的线能量焊接，形成较多的上贝氏体和粒状贝氏体组织，对改善接头性能有利。因此，在避免烧穿的前提下增大焊接线能量或减小管内介质的冷却能力，减少高硬度不平衡相的形成，可以降低HAZ氢致开裂敏感性。     

Mafia和Hfss对等梯度加速结构耦合器的数值模拟与比较

提出的数值模拟过程是关于直线加速器加速结构耦合器的设计的。Mafia程序和Hfss程序分别被用来模拟一截S—Band的三腔等梯度加速结构,其两端分别为输入耦合器和输出耦合器。通过Mafia程序和Hfss程序模拟了该结构的传输特性,发现两者的模拟结果能很好吻合。     

论化学武器的危害及其防护

化学武器虽然早已被国际公约禁止,但有些国家并没有放弃研制和生产,国际恐怖组织也在利用化学武器制造恐怖袭击或进行恐怖威胁。因此,充分认识化学武器对人类的危害,做好防护和防范工作具有重要的现实意义。     

Geometry and electronic structure of a heterometallic cluster Mo<Subscript>2</Subscript>Mg<Subscript>2</Subscript> in different oxidation states of Mo: a DFT study

Reduction of tetranuclear heterometallic complex Mo₂Mg₂ was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex [Mo^VIO₂Mg(MeOH)₂(OMe)₄]₂ and a partially reduced Mo^V complex are in good agreement with experimental data. The reduced Mo^III complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008.     

医疗和危险废物高温洁净热处理及环境力学

结合2003年中国的突发危害公众健康的事件，分析了医疗、化学战剂及危险废物的分类、特性，比较了各种高温热处理技术的基本要求，方法分类和设备特点，包括：各类焚烧炉、热解炉和等离子体裂解装置．还对前处理工艺要求，尾气处理工艺等进行了分析讨论，讨论了防止二次污染的技术手段，特别介绍了二噁英等高危险性产物的特性．还介绍了发达国家的医疗废物和危险废物的管理、处置和二次污染防治等情况．     

Assignment of chemical shifts in benzohydroxamic acid and structure of its silylated derivatives by 15N enrichment

¹⁵N isotopic enrichment was necessary for the unequivocal assignment of the ¹H NMR lines to the protons in the NH–OH fragment of benzohydroxamic acid, BHXA, C₆H₅CONHOH, in dry dimethyl sulfoxide solutions. The assignment [δ(NH) = 11.21, δ(OH) = 9.01, ¹J(¹⁵N,¹H) = 102.2 Hz, ²J(¹⁵N,¹H) <1.5 Hz], which is opposite to that used by other authors, confirms the assignment extended to BHXA by Brown and co‐workers from the spectra of acetohydroxamic acid. The enrichment allowed also assignment of the ²⁹Si lines in the spectra of disilylated benzohydroxamic acid, (Z)‐tert‐butyldimethylsilyl N‐tert‐butyldimethylsilyloxybenzoimidate (2) and (Z)‐tert‐butyldiphenylsilyl N‐tert‐butyldiphenylsilyloxybenzoimidate (3), and confirmed structure of the monosilylated products, N‐tert‐butyldiphenylsilyloxybenzamide (4) and N‐tert‐butyldiphenylsilyloxy benzoimidic acid (5). Copyright © 2003 John Wiley & Sons, Ltd.     

对承压设备安全阀使用中几个问题的探讨

对承压设备安全阀使用中存在的几个问题进行了探讨,并提出相应的解决措施。     

化学教学中的美育初探

论述了化学审美在学生对客观事物的认识和改造过程中的重要性.试图将美的哲学渗透于整个化学教学中,并引导学生去感受、鉴赏、探索、创造物质在化学领域中所蕴含的美,铸就学生美的人生态度,从而使学生的综合素质得以提高.     

A method and program for mass quantum chemical calculations of protein—ligand docking complexes

A new fast computational method for mass calculations of docking complexes by the AM1/PM3 semiempirical methods is proposed. The computation time is shortened by at least an order of magnitude compared to alternative schemes of quantum chemical calculations. The root-mean-square deviation of the AM1 calculated energies of formation of complexes from the results obtained by conventional diagonalization procedure is at most 0.4 kcal mol⁻¹. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 418–420, February, 2008.