Off-diagonal long-range order of the wave function in terms of the alternate molecular bonding geminals

It is shown that in the quantum structural approach to high-Tc superconductivity, the wave function in terms of the alternate molecular bonding geminals possesses off-diagonal long-range order (ODLRO).     

“永固紫”染料和四氯苯醌中多氯代二苯并二噁/呋喃的分析

采用浓硫酸对5种不同来源的四氯苯醌和“永固紫”染料样品进行溶解分散,用甲苯提取和多层色谱柱纯化,利用同位素稀释法及高分辨气相色谱质谱(HRGCHRMS)联用技术,测定了其中的多氯代二苯并二口恶口英呋喃(PCDDF)的质量比。结果表明“永固紫”染料及其原料中PCDDF的质量比异常高,八氯代二苯并二口恶口英呋喃(OCDDF)已达到μgg级甚至100μgg级,七氯代二苯并二口恶口英呋喃(HpCDDF)和六氯代二苯并二口恶口英呋喃(HxCDDF)质量比也达到ngg级。所有样品的毒性当量浓度(TEQ)均已超过10pgg的危险水平,是纺织品中PCDDF的一类重要污染源。并进一步探讨了PCDDF的来源。     

嵌段共聚物对SiO_2溶胶-凝胶过程的修饰行为

近年来,人们利用对溶胶凝胶(ＳｏｌＧｅｌ)化学的认识,通过表面活性剂调控硅醇盐水解缩聚反应过程和对溶胶表面进行修饰以获得在一定范围内可控结构和可控粒度的纳米材料［１,２］,但对ＳｉＯ２溶胶凝胶过程的改性机理尚待深入研究。在溶胶凝胶过程中,溶胶粒子和网络结构主要受该体系中晶核形成与生长机制以及颗粒之间作用力所控制,这是实施溶胶网络结构形貌控制的理论依据。本文考察了聚氧乙烯醚(ＰＥＯ)聚氧丙烯醚(ＰＰＯ)聚氧乙烯醚(ＰＥＯ)嵌段共聚物(简称ＥＰＥ)作为改性剂对ＳｉＯ２溶胶凝胶化过程的修饰行为,探讨了改性ＳｉＯ２溶胶…     

Gravimetric and Colorimetric Determinations of Copper,Cobalt, Zinc and Mercury with 1-(2-Methylindole-3-Acetyl)-4-Arylthiosemicarbazide

1-(2-Methylindole-3-acetyl)4-arylthiosemicarbazides have been prepared and were used as reagents for gravimetric and colorimetric determinations of copper, cobalt, zinc and mercury. The synthesis of the same metal complexes of these thiosemicarbazides as a potential biological derivatives was also described.     

Structure and stability of (A1N)n clusters

AIN and AI₂N₂ have been observed in the record of time-of-flight mass-spectra as positive ions. Associating with density functional theory(DFT) B3LYP method with 6-31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for (AIN)_n (n = 1—15) clusters, moreover, discussed the character of the chemical bond and thermodynamical stability and explained the experimental mass spectra. The results show that there do not exist AI-AI and N-N bonds and only exists Al-N bond in the ground state structures of (AIN)_n clusters; and the “magical number” regularity of (AIN)_n is those whose atom number is 4, 8, 12, 16, 20, etc, all of which are times of four.     

ImmobilizedE. coli Alkaline Phosphatase

We have immobilized E.coli alkaline phosphatase (EC 3.1.3.1) by linking it covalently to sepharose 4B. This preparation has several advantages over the soluble enzyme. The immobilized enzyme is easily separable from other constituents in incubation mixtures. The immobilized enzyme can be reused repeatedly and is more stable than the soluble enzyme to heat treatment in the presence of 10 mM Mg²⁺. The insoluble and soluble phosphatases removed 75 and77%, respectively, of the inorganic phosphorus from casein. The immobilized enzyme inactivated two enzymes believed to be active in the phosphorylated state, acyl-CoA : cholesterol acyltransferase (ACAT) by 39% and NADPH-cytochrome P-450 reductase by 89%. The utility of immobilized alkaline phosphatase for studying the phosphorylation and dephosphorylation of soluble or membrane-bound enzymes and proteins is discussed.     

Surface modification of proteins by covalent binding of acrylic polymers

Surface modification of enzymes for a potential use in therapy was obtained with a new type of tailor-made copolymers ofNacryloylmorpholine andN-acryloxysuccinimide. The first monomer was designed to confer solubility on the polymer, whereas the second was used to give it reactivity toward protein amino groups. The reactivity of polymers of different composition towards amino acid derivatives and model proteins, such as catalase and ribonuclease-A, is described. Water soluble and catalytically active enzyme derivatives were obained using copolymers prepared with a mixture of N-acryloxysuccinimide andn-acryloylmorpholine in a 1:99 molar ratio. At increasing molar ratio (3:97, 10:90) extensive crosslinking between polymer and enzymes takes place, yielding insoluble adducts.     

Study of approximate coupled cluster methods for first-order static properties

In this paper, we analyse the algebraic structure of the equations for calculating the first order static properties using several approximate versions of Coupled Cluster (CC) methods. In particular, the non-variational and the variational method using a CC wavefunction corresponding to an appropriately defined perturbed Hamiltonian as well as the simple expectation value expression using a CC stationary state are studied under different approximations. Two different models are proposed: (a) use of maximum overlap orbitals where the pertinent approximations are TT ₂, T ⁽¹⁾ T ₂ ⁽¹⁾, (b) use of Hartree-Fock orbitals and T(T ₁+T ₂), T ⁽¹⁾(T ₁ ⁽¹⁾ +T ₂ ⁽¹⁾ ) approximations. It is analytically shown that in both these models certain approximate versions of the methods under purview yield identical results for first order static properties.NCL Communication No. 3725