A DFT Study on the Adsorption of CO_2 Molecules on CaO(001) Surface at Different Coverages

The CO_2 adsorption on CaO(001) surface at different coverages from 1/9 monolayer(ML) to 1 ML has been investigated using density functional theory calculations. With the analysis of the most stable adsorption structures at different coverages, the mechanism of CaO(001)surface carbonating into CaCO_3 has been explored. At low coverages(≤1/3 ML), CO_2 molecule prefers sitting in parallel pattern on the CaO(001) surface, while the structure of the CaO(001)surface remains unchanged. At medium coverage(4/9 ～ 2/3 ML), the repulsive interactions between oxygen atoms of CO_2 become stronger, and the calcium carbonation structure appears on the CaO(001) surface. At high coverage( ≥ 7/9 ML), the structure of the CaO(001) surface is deeply damaged, and a few CO_2 molecules have penetrated into the surface and bound to the O atom of the second layer(sub-surface), eventually forming the layered structure of CaCO_3.Additionally, herein has discussed the simulation of HREELS and thermodynamical stability of these structures at different coverages.     

Ni-Si多层膜中固态非晶化反应的热力学与动力学过程

研究了Ni/非晶Si(a-Si)多层组分调制膜(ML)中界面上的固相反应。根据计算的亚稳自由能图,对界面上固相反应形成非晶态进行了热力学与动力学的分析。提出了Ni/a-Si多层膜中的固相反应的动力学模型。 关键词：     

一种基于粒子滤波的测向定位跟踪算法

基于多站测向定位提供的目标辐射源方位角信息,提出了一种基于粒子滤波的测向定位跟踪算法.该算法采用序贯蒙特卡罗的粒子滤波技术,对目标辐射源方位信息进行粒子滤波融合处理,实现了对机动目标辐射源的无源定位跟踪.仿真实验表明,该算法适用于非线性模型和非高斯噪声的目标跟踪,与传统的基于卡尔曼滤波的多传感器融合跟踪算法相比,定位跟踪更为精确,从而对提高战场电子目标定位跟踪和精确打击具有广泛的应用价值.     

包膜超声造影微泡次谐波特性的优化设计与实验研究

基于包膜超声造影微泡在超声场中的理论振动模型,对其次谐波特性进行优化设计,从理论上计算和分析了微泡粒径、膜弹性及声压等对微泡次谐波响应的影响,以期获得其用于非破坏性次谐波成像的最佳条件。另外通过改变膜材料的配比, 制备了具有不同膜弹性的超声造影微泡,对其声学特性进行了体外声学实验测定。仿真计算和实验结果表明,在合适的膜材料配比条件下,制得的平均粒径为3μm左右的包膜微泡,可获得满意的次谐波响应,并且其用于非破坏性次谐波成像时的最佳工作声压约200-400 kPa。