F+H2→HF+H反应的全量子态分辨的散射动力学研究

利用高灵敏度的氢原子里德堡飞渡时间谱方法研究了 F H_2→HF H 反应碰撞能在5.02kJ/mol 下的交叉分子束反应态态散射动力学.所有在时间飞渡谱中被观测到的谱峰可以归属为 HF 产物的振转态结构.还观测到了明显的 HF(v’=3)前向散射,以及少许的 HF(v’=2)前向散射.     

Crystal dissolution kinetics and Gibbs free energy

The dependence of dissolution rates on the difference of Gibbs free energy is of critical importance for our understanding of crystal dissolution, reactive flow models and their applications to a variety of environmentally related problems. Here, we review experimental data generated with mineral powders and single crystals to develop a better understanding of apparent inconsistencies between otherwise internally consistent data sets. Additional information from direct surface observations and measurements with vertical scanning interferometry (VSI) and atomic force microscopy (AFM) of albite dissolution at 25, 150 and 185 °C may shed new light on this old but unsolved question. Our discussion is based on the importance of etch pit development, its ΔG dependence, and the pits’ role as a source for steps and step movement in the dissolution process. Results indicate that reaction history may be of critical importance in determining the overall reaction mechanism and its rate. Different rates are observed for systems having otherwise identical ΔG_r acquired from increasing versus decreasing disequilibrium positions.

In this context, we finally discuss the validity of the common application of transition state theory (TST) to elementary and overall reactions governing the dissolution process. In this discussion of crystal dissolution, we contrast TST applications with a stochastic, many-body treatment that has led to the development of a stepwave model. This discussion also focuses on the controversy caused by the rivalry between surface adsorption models and a probabilistic model that seeks to incorporate the full three-dimensional crystal structure.     

Order–disorder transition in nanocrystalline Ni3Al prepared by a chemical route

Ni₃Al alloys of nanometer dimensions in the range 10–38 nm could be synthesized by reaction sintering of sol–gel-derived Ni/SiO₂ nanocomposite and commercially available micrometer-sized aluminum powder. The sintering was carried out at a temperature of 923 K and a pressure of 2.4 MPa. By a suitable choice of sintering conditions a disordered phase of Ni₃Al was stabilized. The disordered phase could be converted to an ordered one by an increase of heat treatment temperature.     

Minimally corrected partial atomic charges for non-covalent electrostatic interactions

We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the ‘minimal corrections’ to a reference set of PACs necessary for reproducing exactly the tensor components of the Cartesian zero-, first- and second- molecular electrostatic multipoles. We evaluate the quality of ESP reproduction when ‘minimally correcting’ (MC) Mulliken, Hirshfeld or iterative-Hirshfeld reference PACs. In all these cases, the MC-PACs significantly improve the ESP while preserving the reference PACs’ invariance under the molecular symmetry operations. When iterative-Hirshfeld PACs are used as reference, the MC-PACs yield ESPs of comparable quality to those of the ChElPG charge fitting method.     

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基于以前的偏滤器研究,提出了中国核聚变工程实验堆(CFETR)偏滤器靶板的概念设计.在最差工况下进行的热工水力分析和力学分析表明,应力和温度都在允许范围内,验证了该设计模型的可靠性.该概念模型和对其所做的分析可以为以后的工程设计提供参考.     

Analysis of dynamic features in intersecting pedestrian flows

This paper focuses on the simulation analysis of stripe formation and dynamic features of intersecting pedestrian flows.The intersecting flows consist of two streams of pedestrians and each pedestrian stream has a desired walking direction.The model adopted in the simulations is the social force model, which can reproduce the self-organization phenomena successfully. Three scenarios of different cross angles are established. The simulations confirm the empirical observations that there is a stripe formation when two streams of pedestrians intersect and the direction of the stripes is perpendicular to the sum of the directional vectors of the two streams. It can be concluded from the numerical simulation results that smaller cross angle results in higher mean speed and lower level of speed fluctuation. Moreover, the detailed pictures of pedestrians' moving behavior at intersections are given as well.     

Study of the transition from conduction to injection in an electrohydrodynamic flow in blade-plane geometry

A dielectric fluid can be set into motion with the help of electric forces, mainly Coulomb force. This phenomenon, called electroconvection, can be induced by electrohydrodynamic conduction, injection, and induction. Conduction is based on the dissociation/recombination phenomenon, generates heterocharge layers, and occurs for low electric field values. Injection produces homocharge layers in the electrode vicinity and requires stronger electric fields to be initiated. This study is an experimental observation of the transition from conduction to injection of a dielectric liquid in blade-plane geometry using Particle Image Velocimetry. In addition, the electric current is measured to completely understand the flow behavior.     

HL-2M环向场线圈电磁场和受力的计算分析

在建的HL-2M装置的环向场线圈采用了比特板式结构,介绍了采用封闭多边形电流丝模型计算分析HL-2M装置环向场线圈电磁场和纹波情况;环向场线圈电流与环向场引起的电磁力以及与极向场产生的倾覆力也做了计算。计算结果对环向场线圈的设计具有一定的参考意义。     

HL-2M极向场线圈电磁力的计算分析

在建的HL-2M装置的PF线圈采用了混合式结构。在放电过程中,线圈之间有很强的电磁耦合,每一个线圈都会受到很大电磁力的作用。采用解析法,在最大I_p=3MA等离子体电流和各种位形的放电条件下,计算分析了PF线圈受到的电磁力。这些计算结果对PF线圈及其支撑结构的设计都是具有参考价值的。     

三核铁甲酸簇合物[Fe_3(μ_3-O)(μ-O_2CH)_6(H_2O)_2(O_2CH)]·2H_2O在乙炔、水汽体系中的反应行为

本文研究了[Fe_3(μ_3-O)(μ-O_2CH)_6(H_2O)_2(O_2CH)]·2H_2O(简称)在乙炔、水汽体系中的反应行为。发现当温度高于220℃,脱落部分配体的具有活化乙炔进行加成反应的性能。采用原位红外光谱法和气相色谱法对此反应过程进行了跟踪探索,报道了产物的定性及半定量结果。