The 2D Rancieite-type manganic acid and its alkali-exchanged derivatives: Part I — Chemical characterization and thermal behavior

The 2D Rancieite type manganic acid was prepared by reduction of KMnO₄ in acidic medium. Its ion exchange behavior allows to prepare alkali derivatives. All compounds were characterized with use of a combination of X-ray diffraction, chemical analyses, TGA, magnetic measurements and spectroscopic techniques. The evolution of their chemical composition versus temperature was studied between 180 and 400 °C. It shows that the dehydration process is partly reversible in these compounds whereas the weak reduction is irreversible. The 2D Rancieite-type manganic acid is readily different from a Birnessite-type phyllomanganate, as shown by several features: the interlayer distance, the ion exchange capacity, the thermal behavior, the interlayer cation content, the manganese average oxidation state, the magnetic behavior and the IR spectrum.     

采用MSDI严格角动量投影46Ti、48Cr形变HF谱

采用修正的表面δ相互作用(MSDI),以球形壳模型单粒子态作基矢,对fp壳层区偶偶核⁴⁶Ti、⁴⁸Cr进行形变Hartree–Fock(HF)计算,并用形变HF单粒子态构造Slater行列式波函数,即形变HF内禀态,然后对其实施严格角动量投影程序,得到比较合理的结果.     

Volume Effect of Bound States in Quark-Gluon Plasma

Bound states, such as qq and q(q), may exist in quark-gluon plasma. As the system is at high density,the volume of the bound states may evoke a reduction in the phase space. We introduce an extended bag model to investigate qualitatively the volume effect on the properties of the system. We find a limit temperature where the bound states start to be completely melted.     

四（对-羟基苯基）卟啉氧合配合物的室温固相合成，表征及氧合能力

采用固相反应合成了四羟基苯基卟啉与与Fe^2＋,Co^2＋金属离子的配合物,在室温下,将其与分子O2作用,提纯后得到两种固态氧合配合物．通过元素分析、红外光谱（IR）、核磁共振氢谱（^1HNMR）、电导、热分析（TG／DTA）、紫外光谱（UV）等测试手段确定了氧合配合物的组成为[Co·THPP·O2]（NO3）2·2H2O、[Fe·THPP·O2]Cl2·2H2O]，可知1mol配合物吸收了1molO2,采用失重法测定了氧合配合物中的配位氧,确定1mol金属配合物吸收1molO2形成超氧配合物．     

Mutual solubilities of hydrocarbons and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.     

Thermodynamic derivative properties and densities for hyperbaric gas condensates: SRK equation of state predictions versus Monte Carlo data

The ability of Soave–Redlich–Kwong cubic equation of state (SRK EoS) to predict densities and thermodynamic derivative properties such as thermal expansivity, isothermal compressibility, calorific capacity, and Joule–Thompson coefficients, for two gas condensates over a wide range of pressures (up to 110 MPa) was studied. The predictions of the EoS were compared to Monte Carlo simulation data obtained by Lagache et al. [M.H. Lagache, P. Ungerer, A. Boutin, Fluid Phase Equilibr. 220 (2004) 221]. Two completely different alpha functions for the SRK EoS attractive term were used and their respective effects on the predictions of such properties were analyzed. Also, two different forms of the crossed terms of the attractive parameter, a_ij, and three expressions of the crossed terms of the repulsive parameter, b_ij, were combined in different ways, and predictions were carried out. Little sensitivity of the properties on the chosen alpha function, except for the calorific capacities, was found in the systems studied. The most commonly used combination rules to model phase behavior of reservoir fluids, i.e. geometric and arithmetic forms of a_ij and b_ij, respectively, predicted very deficient results for these fluids at extreme conditions, specially for density calculations.     

物质纯重力场部分的能量-动量张量研究

认为物质的质量(能量)存在形式可分为两部分，一部分是以纯物质形式存在的，另一部分是以纯重力场形式存在的.物质质量(能量)这两种形式各自对应着相应的能量 动量张量，物质总的能量-动量张量可表示为Tμν=T(Ⅰ)μν+T(Ⅱ)μν,这里，T(Ⅰ)μν，T（Ⅱ）μν分别代表物质纯物质部分和纯重力场部分的能量-动量张量.通过类比电磁理论，定义：ωμ≡-c2gμ0/g00,并引入一个反对称张量Dμν=ωμ/xν-ων/xμ，则物质纯重力场部分的能量-动量张量为T(Ⅱ)μν=(DμρDρν-gμνDαβDαβ/4 关键词： 能量-动量张量 纯重力场 重力场方程 标量重力势 矢量重力势     

PDT光敏剂HA在不同液相体系下的光谱特性研究

为了对候选光敏剂竹红菌甲素(HA)进行改性并保持其优异的敏化特性,对HA的光谱特性和激发态性质作了进一步的指认。系统研究了HA在不同液相体系下的吸收和荧光光谱,对指认HA的光谱和电子跃迁的机制提出了新的依据,结果表明,吸收带I产生于π-π*跃迁,吸收带Ⅱ和Ⅲ产生于P-π共轭所导致的L→aπ跃迁的电子振动结构;荧光发射带I和Ⅱ是产生于同一跃迁机制S1(L,aπ)→S0的正常荧光的振动结构。     

相位差与q变形广义相干叠加态的压缩特性

对于q变形的非简谐振子广义相干态的叠加态β〉+eiφβeiδ〉,其量子涨落的可能高阶压缩阶数可以表示为k≠2πn/δ,这里n是整数.当δ=π时,压缩阶数不能是偶数即只能是奇数,这正是q变形非简谐振子广义奇偶相干态的结果.由此表明参数相位差δ对决定q变形的非简谐振子广义相干态叠加态的高阶压缩阶数起决定性作用.     

PbWO4晶体空位型缺陷电子结构的研究

采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法计算了PbWO4晶体中与氧空位和铅空位相关缺陷的态密度分布,并运用过渡态方法计算了其激发能.结果表明:PbWO4晶体中WO3+VO缺陷的O2p→W5d跃迁可引起350nm和420nm附近的吸收,并且发现VPb的存在可以使WO42基团的禁带宽度明显变小 关键词： PbWO4晶体 密度泛函 氧空位和铅空位 态密度分布