Excited states of muonium in atomic hydrogen

Muonium formation in excited states in muon-hydrogen charge-exchange collision is investigated using a method developed in a previous paper. Differential cross-section results are found to resemble positronium formation cross-section results of positron—hydrogen charge-exchange problem. Forward differential and integrated cross-sections are computed for muon energy of 2 keV and higher. Total muonium formation cross-sections are computed using Jackson and Schiff scaling rules. Muonium formation cross-section results obtained from proton—hydrogen charge-exchange cross-section results, using velocity scaling are compared with the results of the present calculation     

Theoretical study of the effects of vacancy and oxygen impurity on Ti_2GaC

This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy,oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density.     

放射性核素铀在针铁矿中的占位研究

用第一性原理研究放射性同位素铀在针铁矿(α-FeOOH)中的占位情况, 分别考虑铀原子替代针铁矿中的铁的替位缺陷和铀的多种八面体和多种四面体间隙缺陷. 计算发现了三个最稳定的缺陷构型, 它们分别对应于一个铀替位缺陷(S) 及其中的一个铀的八面体(O)和四面体(T)间隙缺陷, 其形成能分别为-13.49, -3.86, -1.60 eV. 也研究了两个相邻的铀原子在针铁矿中的占位情况, 发现双铀原子很容易掺入到相邻的SS或OS位, 它们的形成能分别为-27.392和-16.214 eV, 结合能分别为-0.417和1.131 eV. 表明双原子铀在针铁矿中会以SS形式发生偏聚而较难以OS形式偏聚. 关键词： 铀 针铁矿 占位 第一性原理     

Backscattered electron imaging of micro- and nanostructures: 1. Method of analysis

A method for analysis of the formation of backscattered electron scanning electron microscope (SEM) images is described. The results of studying the formation of SEM signals obtained upon scanning an angular structure are given. The mechanisms of the formation of images in the modes of backscattered and slow secondary electrons are described.     

Generation of minimally persistent circle formation for a multi-agent system

In this paper, two methods of generating minimally persistent circle formation are presented. The proposed methods adopt a leader-follower strategy and all followers are firstly motivated to move into the leader＇s interaction range. Based on the information about relative angle and relative distance, two numbering schemes are proposed to generate minimally persistent circle formation. Distributed control laws are also designed to maintain the desired relative distance between agents. The distinctive features of the proposed methods are as follows. First, only 2n - 3 unilateral communication links for n agents are needed during the circle formation process and thus the communication complexity can be reduced. In addition, the formation topology is kept fixed for the whole motion and achieves a self-stability property. Finally, each follower keeps a regualr interval with its neighbors and the formation converges to a uniform circle formation. Simulation results are also provided to demonstrate the effectiveness of the proposed methods.     

Comparison of the Parameters of the Exergoeconomic Environmental Analysis of Two Combined Cycles of Three Pressure Levels with and without Postcombustion

Nowadays, in Mexico, most of the installed electricity generation capacity corresponds to combined cycles, representing 37.1%. For this reason, it is important to maintain these cycles in good operating conditions, with the least environmental impacts. An exergoeconomic and environmental analysis is realized to compare the operation of the combined cycle, with and without postcombustion, with the comparison of exergoeconomic and environmental indicators. With the productive structure of the energy system, the process of formation of the final products and the residues are identified, and an allocation criterion is also used to impute the formation cost of residue to the productive components related to its formation. This criterion considers the irreversibilities generated in each productive component that participates in the formation of a residue. The compositions of pollutant gases emitted are obtained, and their environmental impact is determined. The unit exergoeconomic cost of the power output in the gas turbine is lower in the combined cycle with postcombustion, indicating greater efficiency in the process of obtaining this energy stream, and the environmental indicators of global warming, smog formation and acid rain formation are higher in the combined cycle with postcombustion, these differences being 5.22%, 5.53% and 5.30%, respectively.     

甲烷水合物拉曼光谱法研究进展

介绍了甲烷在气相、水合相中的拉曼光谱特征,从水合物生成热力学、生成动力学、分解动力学和分解机理几方面对甲烷水合物实验室拉曼光谱分析和深海拉曼光谱检测的最新进展进行了综述。生成热力学方面重点介绍了基于拉曼光谱技术的水合物生成条件的原位观测、水合物结构的鉴定及水合物孔穴占有率和水合数的求算,生成动力学方面主要介绍了水合物生成过程中孔穴形成随时间的变化关系及水合物形成后流体中甲烷浓度的变化规律等内容。水合物分解方面着重介绍了水合物分解的微观机理、孔穴占有率的变化规律及多孔介质中水合物分解速率表达式。针对目前拉曼光谱法研究水合物存在的问题,对未来的发展方向和重点提出了建议。     

Simulation of the self-organization of nanocontacts in thin gold films

An efficient method has been developed for simulation of the self-organization of metal nanocontacts obtained by transmission electron microscopy. In the framework of this approach, the basic steps of nanocontact formation at room temperature are determined and the main diffusion events determining the contact formation time and the shape of the contacts are revealed. The self-organization of nanocontacts having different orientations with respect to the original fcc lattice is considered. The results obtained are in good agreement with the experimental data on nanocontact formation.     

Ti、Cr对钒抗氧化性能影响的第一性原理研究

高温氧化是限制钒合金应用的主要原因之一。利用第一性原理计算了Ti、Cr杂质原子掺入钒基体后，O在钒合金中的杂质形成能的变化。结果表明：O杂质原子在钒中占据八面体间隙位更稳定，且杂质形成能为-4.65eV，Ti掺杂会降低O的杂质形成能，使O在晶体内部扩散更容易，Cr掺杂的情况与Ti掺杂相反。并且还计算了体系电子结构、布局分布和电荷密度，进一步分析所得到的结论与杂质形成能的计算结果一致。     

Interaction of incoherent white-light solitons

We study numerically the formation and interactions of incoherent white-light solitons in a nonlinear media with logarithmic saturable nonlinearity based on the coherent density approach. We find that not only the formation but also the interactions of incoherent white-light solitons are fundamentally a collective effect, where all the frequencies participate in the process, and self-adjust their respective contributions to the formation and interactions. We find that the interactions of incoherent white-light solitons in logarithmic media are always attractive.     

液滴室内的氢液滴超冷条件下的结晶(英文)

液滴室内超冷现象的存在使得氢微球在自身温度低于其三相点温度的情况下依然处于液态。这可能导致液滴在真空注入过程中发生碎裂。结合液氢的超冷知识, 对液滴室内的氢液滴进行了热力学模拟, 理论上提出了利于氢液滴尽快冷却成固体小丸的最佳实验条件, 即保持液滴室内氦背景气体和氢蒸汽的压强尽可能低, 并将液滴室长度延长到6 cm以上。Because of the existence of supercooling in a droplet formation chamber, the hydrogen micro spheres are still in liquid phase even though their temperature is lower than the triple point temperature. This may cause the droplets to shatter in the vacuum injection capillary. Based on the knowledge about supercooling of liquid hydrogen, we have done a thermodynamic simulation of the droplets in the droplet formation chamber, and theoretically suggested the optimal working conditions under which the droplets will most properly nucleate to solid pellets. The suggested working conditions are that the helium gas pressure and the hydrogen vapor pressure in the droplet formation chamber are kept as low as possible, and the droplet formation chamber should be no less than 6 cm in the length.     

Theoretical investigation on isomer formation probability and free energy of small C clusters

Molecular dynamics simulations and free energy calculations are employed to investigate the evolution,formation probability,detailed balance,and isomerization rate of small C cluster isomer at 2500 K.For C10,the isomer formation probability predicted by free energy is in good agreement with molecular dynamics simulation.However,for C20,C30,and C36,the formation probabilities predicted by free energy are not in agreement with molecular dynamics simulations.Although the cluster systems are in equilibrium,detailed balance is not reached.Such results may be attributed to high transformation barriers between cage,bowl,and sheet isomers.In summary,for mesoscopic nanosystems the free energy criterion,which commonly holds for macroscopic systems in dynamic equilibrium,may not provide a good prediction for isomer formation probability.New theoretical criterion should be further investigated for predicting the isomer formation probability of a mesoscopic nanosystem.     

Ti、Cr对钒抗氧化性能影响的第一性原理研究

高温氧化是限制钒合金应用的主要原因之一。利用第一性原理计算了Ti、Cr杂质原子掺入钒基体后,O在钒合金中的杂质形成能的变化。结果表明：O杂质原子在钒中占据八面体间隙位更稳定,且杂质形成能为-4.65eV,Ti掺杂会降低O的杂质形成能,使O在晶体内部扩散更容易,Cr掺杂的情况与Ti掺杂相反。并且还计算了体系电子结构、布局分布和电荷密度,进一步分析所得到的结论与杂质形成能的计算结果一致。     

三种抗癌嘌呤类化合物与环糊精作用的研究

采用荧光光度法 ,在考察了时间、酸度以及温度对包合物形成的影响后 ,利用荧光双倒数法分别计算出了巯嘌呤、硫唑嘌呤和 8 氮杂鸟嘌呤与 β 环糊精及羟丙基 β 环糊精的包合常数。实验表明 :时间和酸度对它们的包合有显著影响。β 环糊精形成稳定包合物的时间约在 3h左右 ,而羟丙基 β 环糊精的包合时间大约在 2h左右。最佳酸度在弱碱性范围 (pH =7 7)左右。它们的最大激发波长都在 2 76～ 2 85nm之间 ,最大发射波长较长 ,在 32 8～ 35 3nm之间。随着环糊精浓度增大 ,包合物的荧光都有增加趋势 ,且羟丙基 β 环糊精包结物的增强更为显著一些。3种黄嘌呤类衍生物与环糊精的包结物的包结比均为 1∶1。     

Study of the Mechanism of the Autowave Structure Formation at the Reaction Front

A qualitative mechanism of the formation of wave structures at the reaction front is proposed. It is assumed that the structures are formed as a result of the interaction of two subsystems, one of which is responsible for the front formation, and the other is responsible for the formation of structures themselves. Three models are considered; two-dimensional analogues of concentric and spiral waves are numerically demonstrated in each. Fitzhugh–Nagumo, Fisher–Kolmogorov–Petrovskii–Piscounov (Fisher–KPP), and Oregonator models were used as subsystems.     

Formation rate constant and features of the excited complexes upon concentration quenching of the triplet state of Pd-porphyrins in toluene

The concentration dependence of the phosphorescence spectra and lifetime are studied for a number of Pd-porphyrins in toluene in the temperature range from 293 to 193 K and at 77 K. The conclusion is made that porphyrins in the triplet and ground states form excited complexes. The rates of complex formation were measured, which proved to be smaller than the diffusion constant. This is explained by the successive formation of two types of complexes in solutions. The mechanisms of complex formation are proposed, which describe the corresponding spectral transformations.     

Formation of the structure of gold nanoclusters during crystallization

The structure formation in gold nanoparticles 1.6–5.0 nm in diameter is studied by molecular dynamics simulation using a tight-binding potential. The simulation shows that the initial fcc phase in small Au clusters transforms into other structural modifications as temperature changes. As the cluster size increases, the transition temperature shifts toward the melting temperature of the cluster. The effect of various crystallization conditions on the formation of the internal structure of gold nanoclusters is studied in terms of microcanonical and canonical ensembles. The stability boundaries of various crystalline isomers are analyzed. The obtained dependences are compared with the corresponding data obtained for copper and nickel nanoparticles. The structure formation during crystallization is found to be characterized by a clear effect of the particle size on the stability of a certain isomer modification. Nickel and copper clusters are shown to exhibit common features in the formation of their structural properties, whereas gold clusters demonstrate much more complex behavior.     

金刚石中氦、氢含量的变化及在金刚石生长中的意义

天然金刚石自中心至边缘的显微傅里叶变换红外光谱研究表明:氮和氢在金刚石中的分布是不均匀的,这说明金刚石在整个生长过程中的物质环境是有差异的;中心至边缘的含氮总量、C-H键含量的总体降低趋势表明金刚石的生长过程是一个氮、氢的消耗过程,而中部的升高变化说明金刚石生长环境中存在氮、氢的补充,但氮补充得比氢更早一些.据此,可以将金刚石的生长过程划分为早期成核与长大、中期长大及末期长大三个阶段,其中早期和末期是氮和氢的消耗阶段,中期需要进行氮和氢的补充,且氮应该更早补充.氢对金刚石的生长是有利的,氢和氮不是以氮氢化合物的形式存在于金刚石生长的物质环境中,这暗示着在高温高压合成金刚石中欲引入氢,应当避免氮氢化合物的形成.     

Multi-target pursuit formation of multi-agent systems

The main goal of this paper is to design a team of agents that can accomplish multi-target pursuit formation using a developed leader--follower strategy. It is supposed that every target can accept a certain number of agents. First, each agent can automatically choose its target based on the distance from the agent to the target and the number of agents accepted by the target. In view of the fact that all agents are randomly dispersed in the workplace at the initial time, we present a numbering strategy for them. During the movement of agents, not every agent can always obtain pertinent state information about the targets. So, a developed leader--follower strategy and a pursuit formation algorithm are proposed. Under the proposed method, agents with the same target can maintain a circle formation. Furthermore, it turns out that the pursuit formation algorithm for agents to the desired formation is convergent. Simulation studies are provided to illustrate the effectiveness of the proposed method.