氩等离子体物态方程的TF简化模型

对于高温高压下氩等离子体的电离度和物态方程,本文给出了一种基于Thomas-Feimi(TF)统计模型的简化计算新方法:首先将TF模型电离势的数值结果进行函数逼近,给出一个便于数值求解的计算电离度的近似计算方法,并由此计算了局部热动平衡下的氩等离子体在10～1000 eV高温范围内的物态方程.计算结果与国外报道的其他几种理论模型的计算结果均符合很好,与实验值也吻合较好.本文所提出的简单模型也适用于计算混合物物态方程,可以在电磁发射技术领域中的强电离等离子体中有更为广阔的应用前景.     

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B1∏ of 7LiH

The reasonable dissociation limit of the second excited singlet state B¹∏ of ⁷LiH molecule is obtained. The accurate dissociation energy and equilibrium geometry of the B¹\Pi state are calculated using a symmetry-adapted-cluster configuration--interaction method in full active space. The whole potential energy curve for the B¹∏ state is obtained over the internuclear distance ranging from about 0.10nm to 0.54nm, and has a least-square fit to the analytic Murrell--Sorbie function form. The vertical excitation energy is calculated from the ground state to the B¹∏ state and compared with previous theoretical results. The equilibrium internuclear distance obtained by geometry optimization is found to be quite different from that obtained by single-point energy scanning under the same calculation condition. Based on the analytic potential energy function, the harmonic frequency value of the B¹∏ state is estimated. A comparison of the theoretical calculations of dissociation energies, equilibrium interatomic distances and the analytic potential energy function with those obtained by previous theoretical results clearly shows that the present work is more comprehensive and in better agreement with experiments than previous theories, thus it is an improvement on previous theories.     

Dual Si-H effects in platinum-catalyzed silane reduction of carboxamides leading to a practical synthetic process of tertiary-amines involving self-encapsulation of the catalyst species into the insoluble silicone resin formed

Combination of commercially available platinum catalysts with siloxanes containing more than two Si-H groups is found to be an efficient catalyst system for the reduction of carboxamides to amines. In particular, facile removal of silicon and platinum residues from the product can be achieved by the use of polymethylhydrosiloxanes as reducing reagents.     

Two-Dimensional Coulomb Systems on a Surface of Constant Negative Curvature

We study the equilibrium statistical mechanics of classical two-dimensional Coulomb systems living on a pseudosphere (an infinite surface of constant negative curvature). The Coulomb potential created by one point charge exists and goes to zero at infinity. The pressure can be expanded as a series in integer powers of the density (the virial expansion). The correlation functions have a thermodynamic limit, and remarkably that limit is the same one for the Coulomb interaction and some other interaction law. However, special care is needed for defining a thermodynamic limit of the free energy density. There are sum rules expressing the property of perfect screening. These generic properties can be checked on the Debye–Hückel approximation, and on two exactly solvable models, the one-component plasma and the two-component plasma, at some special temperature.     

Polyethylene compounds with antimicrobial surface properties

The present study aims at antimicrobial polyethylene surfaces. To achieve this, LLDPE was compounded with the polymeric biocide poly(2-tert-butylaminoethyl) methacrylate TBAM (bulk modification with 1.5-5.0 wt.% of TBAM). Surfaces of these polymer compounds were then subjected to microbial assays. Using standard methods the colony forming units (CFU) for Escherichia coli and Staphylococcus aureus were determined on these surfaces. In all cases, polyethylene surfaces with highly antimicrobial properties were achieved. An average reduction of 10⁴ CFU ml⁻¹ compared to neat LLDPE was achieved. The surfaces of these LLDPE/TBAM compounds were assessed by electrokinetic (zeta potential) measurements. The results indicate a relation between the antimicrobial activity and the zeta-potential of the polymer compounds. Moreover, the antimicrobial compounds were investigated towards biofilm formation. Compared to pristine LLDPE, the surfaces of the polymer compounds showed less adhering biofilm after a testing period of 16 weeks.     

A Monte Carlo method for an objective Bayesian procedure

This paper describes a method for an objective selection of the optimal prior distribution, or for adjusting its hyper-parameter, among the competing priors for a variety of Bayesian models. In order to implement this method, the integration of very high dimensional functions is required to get the normalizing constants of the posterior and even of the prior distribution. The logarithm of the high dimensional integral is reduced to the one-dimensional integration of a cerain function with respect to the scalar parameter over the range of the unit interval. Having decided the prior, the Bayes estimate or the posterior mean is used mainly here in addition to the posterior mode. All of these are based on the simulation of Gibbs distributions such as Metropolis' Monte Carlo algorithm. The improvement of the integration's accuracy is substantial in comparison with the conventional crude Monte Carlo integration. In the present method, we have essentially no practical restrictions in modeling the prior and the likelihood. Illustrative artificial data of the lattice system are given to show the practicability of the present procedure.     

活性炭酸处理对CuO／C催化剂上NO还原反应的影响

４种国产活性炭被用于ＮＯ还原反应，其中，山楂核炭和山桃核炭具有较高的ＮＯ还原转化率。实验发现，表面含氧基团－ＣＯＯ－对活性炭自身的还原性和对ＮＯ的还原活性有很重要的影响。对表面富－ＣＯＯ－基团的活性炭，稀盐酸处理使表面－ＣＯＯ－显著分解。     

Intrinsic field theory of chemical reactions

An intrinsic principle of least action is presented for the intrinsic dynamism of chemical reactions. Then, as the stationary trajectory, a meta-IRC (intrinsic reaction coordinate) draws a geodesic curve in a rigged Riemannian space. This establishes a geodesic law for the intrinsic dynamism. Moreover, a diagrammatic perturbation theory is formulated for the intrinsic dynamism, and a dynamical interaction between a chemically reacting system and a background system is investigated. Then, the structural stability of the system is discussed using a new concept of the dynamical potential field. An example is given in order to elucidate the present theory.Dedicated to Prof. Hermann Hartmann on the occasion of his 65th birthday.     

碲氢化钠与胺烷基化苯并三氮唑的反应

碲氢化钠是一个用途广泛的磁试剂,自作为有用的去溴试剂以来,日益受到化学工作者的关注,不断有文献报道它的合成及应用.例如能有效地还原卤代烃、硝基化合物、叠氮化合物和亚胺等.近年来,Katritzky报道了胺烷基化苯并三氮唑衍生物的合成及应用,此衍生物中的苯并三氮唑基是很好的离去基团,易被各种亲核试剂所取代.我们在前文中对硒氢化钠与胺烷基化苯并三氮唑反应生成二苄基二硒醚的合成进行了报道.本文用碲氢化钠与胺烷基化苯并三氮唑反应,结果生成还原产物N-取代胺.     

Determination of the correlation effects in molecules using the complete error potential

Summary The complete error potential is used for the study of the correlation of molecules. The correlation can be seen as a relaxation of the electrons and a relaxation of the nuclei. From the Fermi sea, the electronic relaxation gives rise to a partial excitation of each orbital which collectively generates a linear, a surface or a volume pressure; the resulting forces acting on the nuclei are defined in a general theory of the intramolecular forces. H₃, H ₃ ⁺ , the diatoms and the hydrid of the first nine elements are taken as examples.