Test of the intercombination rules on the two excited states (0 and 1) potential parameters of the second group metal atoms perturbed by inert gases

A set of intercombination rules has been used to calculate the two excited (³0 and ³1) state potential parameters ε₁₂ and R₁₂ of Hg, Cd and Zn interacting with inert gases (Xe, Kr, Ar and Ne). The results obtained with these rules are compared with various experimental and theoretical results for these molecules. The rules can be very well used for determination of the position of the potential minimum for the two states of all molecules. Concerning the well depths of the two states (³0 and ³1) of these molecules, it is observed that for the more bounded excited state ³0 some of these rules give results that are in close agreement with experimental data especially for molecules consisting of heavy atoms but for the shallow excited state ³1 these rules cannot be used.     

Approximation of the Dymond-Rigby-Smith potential function using the Lennard-Jones form

Due to the mathematical similarities between the Dymond-Rigby-Smith (DRS) function with the conventional Lennard-Jones (LJ) functions, modification to the LJ indices is made herein in order to approximate the DRS energy curve. It is herein shown that the LJ(9-6) potential approximates well the DRS curve for interatomic distance shorter than the equilibrium distance. For interatomic distance longer than the equilibrium distance, a pair of LJ indices, based on the equal mean stretching energy, was found to give very good agreement with the DRS curve. Modification to the conventional LJ functions for describing the DRS energy, rather than the replacement of the LJ potentials with DRF function, allows numerous computational chemistry softwares to quantify the DRS energy with minimal hard-coding of their algorithms.     

铝电解中SnO2+Sb2O3+CuO惰性阳极的电流效率、腐蚀性及结构变化

系统研究了霍尔赫鲁特铝电解池中SnO₂基惰性阳极 (96%SnO₂+2%Sb₂O₃+2%CuO)的电流效率,腐蚀性以及结构变化. 评价了各种操作参数(温度、电流密度、阴阳两级的距离、冰晶石量比、Al₂O₃ 浓度和电解质组成)对电流效率和腐蚀性的影响.     

Separation of Inert Gases by Means of the Diffusion Chromatography

Abstract

A mixture of inert gases, He, Ne, Ar, Kr and Xe can be separated into their respective components by applying the technique of diffusion chromatography, in which a special apparatus is not required. Only neccessary is the properly distributed micropores in the column. It can be operated above room temperature. The resultant chromatogram shows sufficient peak resolution except between He and Ne.     

Kr/Xe气体在塑料闪烁体表面的吸附与扩散行为研究

采用基于Compass力场的分子动力学(MD)方法,研究了惰性气体氙(Xe)和氪(Kr)在塑料闪烁体(聚乙烯基对甲苯)的平整和粗糙表面的吸附和扩散行为.由惰性气体吸附曲线的均方根位移(MSD),得到了Xe/Kr气体在聚乙烯基对甲苯表面的扩散系数.研究结果表明,Kr/Xe气体均被稳定地吸附在塑料闪烁体表面,其稳定性随着温度的升高而增加,Xe分子的吸附性强于Kr分子. Kr/Xe气体在聚乙烯基对甲苯表面具有较强的扩散性能,扩散深度随着温度与厚度的增加而增加,最大为22.865?,Kr分子扩散能力强于Xe分子.基底粗糙表面增加了两种惰性气体分子的吸附和扩散.     

Magnetic behavior of iron and iron-oxide nanoparticle/polymer composites

An inert gas condensation technique was used to prepare nanometer-sized particles of metallic iron and iron oxide. The particles were passivated by the controlled oxidation of the particle surface leading to an Fe-oxide shell-Fe core structure. Nanoparticle–polymer composites were obtained by spin casting mixtures of nanoparticles and polymethylmethacrylate films. The magnetic properties of the nanoparticles compressed into pellets and dispersed in the composites were both studied. The particles were observed to exhibit increased coercivity and exchange bias. The exchange bias was observed to increase with oxide shell thickness. The magnetism in the nanoparticle composites was studied as a function of nanoparticle loading. It was observed that when the particles were dispersed into the nanocomposite the coercivity was increased, suggesting a heightened anisotropy barrier. Similarly, the magnetic relaxation results indicate that the composites exhibit significantly reduced relaxations through the entire temperature range, as compared to the compressed pellet. This observation supports the possibility of heightened anisotropy barriers due to reduced dipolar interactions.     

Highly-sensitive simultaneous detection of lanthanide(III) ions as kinetically stable aromatic polyaminocarboxylato complexes via capillary electrophoresis using resolution enhancement with carbonate ion

An aromatic polyaminocarboxylate ligand, 1-(4-aminobenzyl)ethylenediamine-N,N,N,N-tetraacetate (ABEDTA), is proposed as a complexing reagent in the pre-capillary mode so as to form kinetically inert Ln(III) complexes, meaning that no added ligand is necessary in alkaline carrier buffer solutions. In addition, highly-sensitive detection is possible through a light-absorbing moiety of an aminobenzyl group in the ligand. The fine-tuning of the electrophoretic mobilities of the Ln-abedta complexes is successfully achieved by adding an auxiliary carbonate ion ligand which alters the charge-to-size ratio of the complexes through fast exchange equilibria in a carrier buffer. In fact, all of the complexes are detectable with very similar analytical sensitivity and acceptable resolution (except for Ln=Sm, Eu, Gd) by using NaOH-borate carrier buffer solution at pH 12.35 with 20 mM of Na₂CO₃. A typical detection limit for Tb(III) ion (to 3) is as low as 0.94 M, which translates to an absolute amount of 9.4 fmol in a 1.0×10^–8 dm^-3 (10 nL) injection.     

惰气高温萃取-脉冲加热法同时测定人造金刚石中氧和氮

1引言氮是人造金刚石晶体中最常见的杂质,它以可替代方式固溶于人造金刚石中,氮杂质作为人造金刚石的最主要结构缺陷,对晶体本身的光学、热学、电学和机械性能有着重要影响,进而影响其在工业发展和高科技领域中的潜在应用前景[1,2]。氧以微量金属氧化物存在或以可替代方式固溶于人造金刚石中。氧对人造金刚石性能的影响尚未有报道。所     

In-depth analysis of the mathematical model of polyester thermosets curing

In many areas of chemical engineering applications we have to deal with thermosetting polymer structures. One of the major processing techniques for producing such structures is the curing process. This process may be accompanied by undesirable thermal spiking phenomena during which the released energy may be trapped inside the structure. In order to predict the onset of this phenomenon models that couple reaction kinetics and heat transfer are required. The numerical model was constructed by taking into account the heat transferred by conduction through the resin, as well as the kinetics of heat generated by the cure reaction. The contributions to the rise in temperature from heat conduction and chemical reactions are different in different parts of the composite, which can be explained by the temperature–time, or conversion-time histories. The temperatures were measured in the center of a cylindrically shaped mold. Initiator concentration varied from 0.5% to 2.0% of mass fraction throughout the experiments, which governed the reaction kinetics. Introduction of the carbon base filler reduced the amount of heat generated in the composite, and as a result lowered the temperatures of the resin. The analysis of parameter sensitivity and model simulation was performed with data obtained. A good agreement was observed between experimental data and the mathematical model of the curing process in the mold.