氯化钠在球形纳米氧化铈形成过程中的作用

以水合碳酸铈为原料, 以氯化钠作为助磨剂和阻聚剂, 采用机械活化法制备了球形纳米氧化铈, 用XRD法研究了水合碳酸铈与氯化钠质量比、球磨时间、煅烧温度对CeO2粉体晶粒度的影响, 用TEM对最终产物粒子进行形貌观察. 结果表明: 在碳酸铈的球磨过程及其随后的煅烧过程中, 氯化钠的存在起到了很好的助磨和阻聚作用, 所得CeO2为类球形粒子, 分散性较好, 晶粒度约为30～50 nm.     

Nonequilibrium Monte Carlo simulation of lattice block copolymer chains subject to oscillatory shear flow

This paper has extended nonequilibrium Monte Carlo (MC) approach to simulate oscillatory shear flow in a lattice block copolymer system. Phase transition and associated rheological behaviors of multiple self-avoiding chains have been investigated. Stress tensor has been obtained based upon sampled configuration distribution functions. At low temperatures, micellar structures have been observed and the underlying frequency-dependent rheological properties exhibit different initial slopes. The simulation outputs are consistent with the experimental observations in literature. Chain deformation during oscillatory shear flow has also been revealed. Although MC simulation cannot account for hydrodynamic interaction, the highlight of our simulation approach is that it can, at small computing cost, investigate polymer chains simultaneously at different spatial scales, i.e., macroscopic rheological behaviors, mesoscopic self-assembled structures, and microscopic chain configurations.     

从头计算方法比较TiSi_2的C54相和C49相

采用平面波超软赝势描述多电子体系,利用密度泛函理论和广义梯度近似,计算出C54相和C49相TiSi2的晶格常数、体弹性模量、形成能、电子态密度(DOS)和Mulliken电荷布居等性质.通过比较这两种物质的性质,发现尽管两者形成能很相近,但C49相结构对称性差、体弹性模量小、熔点低,Ti原子d轨道的反键强、离子性弱.这些性质上的差异和C49相TiSi2在固相反应中优先形成有关.     

少量人发中硫的测定

建立了测定一根长2～3cm人发中硫的间接分光光度法,表观吸光系数为5.1×10~4,络合物组成Ba:CPA-mA为1:2,比耳定律范围为0～20μg硫。硫的检测限为0.025μg/mL,变动系数为2.7%,回收率为91.2～97.2%,且不用掩蔽即可直接进行测定,测定211例人发的结果表明,含硫量范围为(28.5±3.2)×10~3μg/g。     

异构丁醇在四氯化碳、正庚烷、苯和1,2-二氯乙烷中的红外光谱研究

利用FT-IR,测定了四种异构丁醇十四氯化碳、 正庚烷, 苯和1,2-二氯乙烷稀溶液在3800—3000cm~(-1)内的红外吸收光谱。缔合峰与自由羟基峰的面积之比与溶质、溶剂的性质有关,且在极稀溶液区与溶质的质量百分比浓度之间有良好的直线关系。本文又运用1-n(环状)模型对有关体系进行了对比研究。结果表明,丁醇分子支链度的增加以及丁醇分子与苯和1,2-二氯乙烷之间的特殊相互作用,降低了醇分子的缔合能力。稀溶液中,丁醇分子在苯和1,2-二氯乙烷中主要以单体和环状二聚体形式存在,在四氯化碳中以单体和环状三聚体形式存在,而正丁醇分子在正庚烷中主要为单体和环状四聚体,异、仲、特丁醇主要为环状三聚体和单体。     

丙烯选择氧化铋钼铁复氧化物催化剂组成,结构及性能的研究

采用XRD、Raman、XPS及催化剂性能评价等手段,考察了Bi_3(FeO_4)(MoO_4)_2和Fe_2(MoO_4)_3分别存在及两者共存时对Bi-Mo复氧化物体系催化性能的影响.结果表明,这两种含Fe物种的存在都有助于改善Bi-Mo系复氧化物催化剂对丙烯选择氧化反应的催化性能.但两者在作用机理上有所不同.Fe_2(MoO_4)_3本身无催化活性,但在反应条件下可部分还原为FeMoO_4形成Fe~(3+)/Fe~(2+)氧化还原对;且其地结构上与α-Bi_2(MoO_4)_3相匹配,这些因素都有助于促进催化体系中电子和氧物种的传递及催化剂表面活性中心的再生,从而提高催化性能.Bi_3(FeO_4)(MoO_4)_2在反应条件下也可形成Fe~(3+)/Fe~(2+)氧化还原对,但由于其Fe~(3-)所处的化学环境与Fe_2(MoO_4)_3很不相同,且Fe的含量也不及Fe_2(MoO_4)_3,因此它在促进催化体系中电子和氧物种的传递及催化剂表面活性中心的再生等方面的性能较差,但它对提高催化剂表面的活性中心(Bi-Mo对)数目有贡献.     

Mo－Cu－S原子簇化合物［Mo_2Cu_6S_6（SCMe_3）_2（O）_

基于标题簇合物的快原子质谱研究，提出该二簇合物在质谱过程中的可能断裂途径及其簇骼转换的相关性。     

Alkylation of benzene with 1-hexene in acidic ionic liquid systems: Et3NHCl-FeCl3and Et3NHCl-AlCl3ionic liquids

Summary The alkylation of benzene with 1-hexene has been investigated in different triethylamine hydrochloride-ferric chloride (Et₃NHCl-FeCl₃) and triethylamine hydrochloride-aluminium chloride (Et₃NHCl-AlCl₃) ionic liquids. Both high catalyst activity and monoalkylation selectivity were observed for these two type of ionic liquids. Systems prepared by modification with HCl in Et₃NHCl-FeCl₃ionic liquids prove to be very suitable solvents and catalysts for the reaction. When employing Et₃NHCl-AlCl₃ionic liquids as catalysts, the reaction takes place in biphasic mode with facile catalyst separation and catalyst recycling.