Eley–Rideal reaction dynamics between O atoms on β-cristobalite (1 0 0) surface: A new interpolated potential energy surface and classical trajectory study

We present a theoretical study of the collisions of atomic oxygen with O-precovered β-cristobalite (1 0 0) surface. We have constructed a multidimensional potential energy surface for the O₂/β-cristobalite (1 0 0) system based mainly on a dense grid of density functional theory points by using the interpolation corrugation-reducing procedure. Classical trajectories have been computed for quasithermal (100–1500 K) and state-specific (e.g., collision energies between 0.01 and 4 eV) conditions of reactants for different O incident angles (θ_v). Atomic sticking and O_2(adsorbed) formation are the main processes, although atomic reflection and Eley–Rideal (ER) reaction (i.e., O₂ gas) are also significant, depending their reaction probabilities on the O incident angle. ER reaction is enhanced by temperature increase, with an activation energy derived from the atomic recombination coefficient (γ_O(θ_v = 0°, T)) equal to 0.24 ± 0.02 eV within the 500–1500 K range, in close agreement with experimental data. Calculated γ_O(θ_v = 0°, T) values compare quite well with available experimental γ_O(T) although a more accurate calculation is proposed. Chemical energy accommodation coefficient β_O(T) is also discussed as a function of ER and other competitive contributions.     

Physico-mathematical simulation of methane and argon removal absorption process by liquid ammonia from synthesis gas of ammonia production

Abstract

The elaboration of the theoretical experimental model of the absorption process under a pressure of 30 MPa and moderate temperatures included the experimental research of methan and argon absorption from the five-component mixture H₂-N₂-CH₄-Ar-NH₃ by liquid ammonia on a pilot plant and carrying out the computerized research of process statics.     

Use of Spectroscopic Representations in Student‐Generated Atomic Models

Abstract

The goal of this paper is to illustrate college students' levels of sophistication of their spectroscopic representations (SRs). For example, a photon is drawn as a wavy line, which might be used to enhance their atomic models (AMs). Study 1 was a quantitative study in which 70 students, enrolled in first semester general chemistry, drew or described their own model of the atom. Despite the fact that they had just completed a unit on atomic structure, only 30.6% of these students were classified as having a good understanding of the Bohr AM. Most of these students, 93.8%, incorporated SRs into their models. Conversely, only 41.2% of those who had a moderate AM understanding and only 5% of those with a poor AM understanding used SR in their AMs. Study 2 was a qualitative study in which 10 volunteers, enrolled in the same course but during a different semester, interacted with a multimedia instructional package and with a tutor. Interviews with two students were selected for in‐depth analyses. Each one enhanced their own AM by adding dynamic SR to their original AMs.     

Intracavity laser absorption spectroscopy of HDO between 12 145 and 13 160 cm

The high resolution absorption spectrum of monodeuterated water, HDO, has been recorded by Intracavity Laser Absorption Spectroscopy (ICLAS) in the 12 145-13 160 cm⁻¹ region. The achieved sensitivity (noise equivalent absorption on the order of α_min ∼ 10⁻⁹ cm⁻¹) allowed detecting transitions with line strengths as weak as 10⁻²⁷ cm/molecule which is about 50 times lower than the weakest line intensities previously detected in the considered region.The rovibrational assignment of the 1179 lines attributed to the HDO isotopologue was based on the results of the variational calculations of Schwenke and Partridge as well as the recent calculations based on a new HDO potential energy surface refined from the fitting to the available experimental data. The overall agreement between these new calculations and the observed spectrum is very good, the rms deviation of the differences between the calculated and observed energy values being 0.05 cm⁻¹. A set of 304 new experimental HDO energy levels was obtained. In particular, band origins for the (1 2 2), (2 0 2), and (3 1 1) vibrational states, at 12 568.190, 12 644.652, and 12 919.938 cm⁻¹, respectively, and their rotational sublevels are derived for the first time. A detailed HDO database of 1337 transitions was constructed and is provided as Supplementary Material.     

1.65μm附近CH4分子高分辨率吸收光谱研究

采用连续可调谐二极管半导体激光器为探测光源,以可调怀特型长光程多通池(46.36～1158.90m)作为吸收池,采用直接吸收的方法,探测了室温下1.65μm附近CH4分子的高分辨率吸收光谱。在6043.00～6053.72cm-1范围内探测了5组不同压力和光程下的吸收光谱,观测到了259条线新的CH4分子吸收谱线,实验数据用Gaussian线型进行拟合,得到了这些吸收谱线的线强、线位置以及线强的标准偏差值,并对光谱中难以分辨的吸收谱线进行了分析。探测得到的最小谱线线强是4.3×10-27cm-1·(molcule·cm-2)-1,吸收谱线线强大于3.0×10-24cm-1·(mol·cm-2)-1由于吸收饱和而未被处理,同时所测得的光谱也显示出CH4分子在1.65μm附近有非常丰富的弱吸收谱线和复杂的结构。文中所报道的吸收谱线都是HITRAN2004数据库中所未报道的,而且也未见有其他文献报道过。     

光子晶体光纤传输特性的研究

应用平面波展开法研究光子晶体光纤的传输特性,数值模拟得到了光子晶体光纤传播模式图,以及光子晶体光纤的频率和色散关系,研究结果为光子晶体光纤器件的开发提供了理论依据。     

基于光谱分析的CO_2激光+脉冲GMAW复合焊峰值状态激光能量传输研究

在激光+脉冲GMAW复合焊接过程中,焊丝端部金属熔化产生大量的金属蒸汽,导致等离子体中电子、粒子的扩散现象加剧,使得激光的传输模式和工件对激光能量的吸收率和吸收模式发生变化。基于光谱分析的方法得到了复合焊接峰值状态的电子密度和温度分布,通过高速摄影分析了不同焊接模式下等离子体形态的变化,结合Beer-Lambert吸收定律计算了不同焊接模式下激光的吸收率。结果表明,在复合焊过程中,由于焊丝端部金属被熔化,焊丝的金属蒸汽进入激光等离子体内部,导致激光匙孔上方电子密度进一步提高,等离子体吸收激光能量能力增强,使得激光的传输效率从纯激光焊的94.16%降低到了CO_2激光+脉冲GMAW复合焊的85.84%。     

Design of a Rectangular to Circular Groove Waveguide Transition by Finite Element Method

A rectangular to circular groove waveguide transition is described in millimeter-wave band. The transition maintains a constant cutoff wavelength. Using the Finite Element Method, the size of the variable cross-section throughout the transition are calculated and the transition is designed.     

Sphere packing, helices and the polytope {3, 3, 5}

The packing of tetrahedra in face contact is well-known to be relevant to atomic clustering in many complex alloys. We briefly review some of the structures that can arise in this way, and introduce methods of dealing with the geometry of the polytope {3, 3, 5}, which is highly relevant to an understanding of these structures. Finally, we present a method of projection from S₃ to E₃ that enables coordinates for the key vertices of the collagen model of Sadoc and Rivier to be calculated. Received 27 March 2001