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.     

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     

利用GHZ态实现多原子缠结态的量子隐形传态(英文)

提出一种利用 GHZ态实现多原子缠结态的量子隐形传态方案 .当作为量子通道的 GHZ态含有一个单模高 Q腔时 ,大大地简化了量子稳形传态中的联合测量过程     

Reductions of interval noncooperative games

Noncooperative games of a finite number of persons with interval-valued payoff functions are considered. The concept of an equilibrium situation is introduced. A reduction of such games to deterministic noncooperative games is proposed. Properties of the reduced games are discussed. Interval antagonistic and bimatrix games are examined, and illustrative examples are considered.     

相对论平均场理论对196Pb超形变态的研究

在形变约束的相对论平均场理论框架下, 用TMA, PK1, NL3和NL-SH相互作用对¹⁹⁶Pb的超形变态进行了系统研究. 给出了¹⁹⁶Pb的位能曲线、基态和超形变态的形变以及超形变态退激的激发能. ¹⁹⁶Pb的基态为β₂≈－0.15的扁椭球, 超形变激发态为β₂≈0.60的长椭球, 激发能在4－5MeV之间, 势阱深度在1－2.2MeV之间. 这些结果与最近观测的实验数据符合得非常好, 表明相对论平均场理论能够较好地描述¹⁹⁶Pb超形变转动带带首的能量.     

A detailed analysis of the photoemission spectra of basic thioaromatic monolayers on noble metal substrates

Analysis of photoemission spectra of complex thioaromatic self-assembled monolayers (SAMs) requires the knowledge and understanding of such spectra for the basic systems. Keeping this goal in mind, synchrotron-based high-resolution X-ray photoelectron spectroscopy was used to characterize SAMs formed from the simplest thioaromatic compounds, namely thiophenol, 1,1′-biphenyl-4-thiol and 1,1′;4′,1″-terphenyl-4-thiol on evaporated Au(1 1 1) and Ag(1 1 1) substrates. The acquired S 2p and C 1s spectra were analyzed in terms of fine structure and initial and final state effects in the photoemission process. The assignment of the individual spectral features was considered in detail. Conclusions on quality and chemical and structural homogeneity of the investigated SAMs were derived.     

Mechanistic Insights into the Reversible Formation of Iodosylarene–Iron Porphyrin Complexes in the Reactions of Oxoiron(IV) Porphyrin π‐Cation Radicals and Iodoarenes: Equilibrium,Epoxidizing Intermediate,and Oxygen Exchange

We have shown previously that iodosylbenzene–iron(III ) porphyrin intermediates ( 2 ) are generated in the reactions of oxoiron(IV ) porphyrin π‐cation radicals ( 1 ) and iodobenzene (PhI), that 1 and 2 are at equilibrium in the presence of PhI, and that the epoxidation of olefins by 2 affords high yields of epoxide products. In the present work, we report detailed mechanistic studies on the nature of the equilibrium between 1 and 2 in the presence of iodoarenes (ArI), the determination of reactive species responsible for olefin epoxidation when two intermediates (i.e., 1 and 2 ) are present in a reaction solution, and the fast oxygen exchange between 1 and H₂¹⁸O in the presence of ArI. In the first part, we have provided strong evidence that 1 and 2 are indeed at equilibrium and that the equilibrium is controlled by factors such as the electronic nature of iron porphyrins, the electron richness of ArI, and the concentration of ArI. Secondly, we have demonstrated that 1 is the sole active oxidant in olefin epoxidation when 1 and 2 are present concurrently in a reaction solution. Finally, we have shown that the presence of ArI in a reaction solution containing 1 and H₂¹⁸O facilitates the oxygen exchange between the oxo group of 1 and H₂¹⁸O and that the oxygen exchange is markedly influenced by factors such as ArI incubation time, the amounts of ArI and H₂¹⁸O used, and the electronic nature of ArI. The latter results are rationalized by the formation of an undetectable amount of 2 from the reaction of 1 and ArI through equilibrium that leads to a fast oxygen exchange between 2 and H₂¹⁸O.