Investigation of the dissociative adsorption for cyclopropane on the copper surface by density functional theory and quantum chemical molecular dynamics method

The dissociative adsorption of cyclopropane on the copper surface was studied using quantum chemical molecular dynamics method with “Colors-Excite” code and density functional theory by Amsterdam Density Functional program (ADF2000). The excited state of cyclopropane was used as adsorbate to simulate the dissociated adsorption under an irradiation energy of ca. 10 eV. One of the C-C bonds in cyclopropane was broken and the two new bonds between cyclopropane and copper surface were formed. The electrons transferred from the copper atoms to cyclopropane with a value of about 0.2e. The shorter distances between the carbons and surface copper atoms showed the existence of strong interaction. Consistently, the results indicated metallacyclopentane was the most possible intermediate species in dissociative adsorption by ADF2000 and “Colors-Excite” method.     

Preparation and characterization of ZnO nanorods from NaOH solutions with assisted electrical field

ZnO naorods on ZnO-coated seed substrates were fabricated by solution chemical method from Zn(NO₃)₂/NaOH under assisted electrical field. The working mechanism of electrical field was analyzed and the factors affecting the rod growth such as potential, precursor concentration and growth temperature were elucidated. The structural and optical properties are characterized by SEM, TEM, XRD, HRTEM and UV-vis. The results indicated that the nanorods have wurtzite structure without electrical field and are primarily of zincite structure under electrical field; when the electrical field is 1.1-1.3 V, not only the elevation of ion diffusion and adsorption lower the crystallite/solution interfacial energy and then the crystal nucleation barrier by increasing charge intensity, but also the production of H⁺ through oxidation of OH⁻ increases properly the degree of solution supersaturation near the substrate, and thus lowers the activation energy. Both the two processes do favor to rod growth. With increasing precursor concentration in this system, the average diameter and length of ZnO nanorods increase, leading to decreasing of optical transmittance. The maximum rod growth rate at given concentration of Zn²⁺ occurs at a specific temperature.     

催化剂组分对制备单壁碳纳米管的影响

利用柠檬酸法制备出了Mo-Fe-MgO，Mo-Co-MgO和W-Co-MgO催化剂，在小型流化床中，以Ar气为载气，在1123 K下催化裂解CH₄来制备单壁碳纳米管(SWCNTs).利用透射电子显微镜和拉曼光谱方法研究了催化剂组分对SWCNTs制备的影响，并对SWCNTs的生长机理进行了探索，研究结果表明，柠檬酸法是一种制备负载型SWCNTs催化剂的有效方法，三种催化剂都能够得到质量较好的SWCNTs,在1123 K左右，SWCNTs在三种催化剂上的生长过程可能类似于“微液相模型”.催化剂的组分对SWCNTs的管径分布影响较小，不同催化剂所得到的SWCNTs在内部结构上存在一定的差异.催化剂中加入第二组分Mo和W能有效提高产物的碳产率. 关键词： 单壁碳纳米管 催化化学气相沉积法 生长机理 拉曼光谱     

Analytical solution to a mode of mixed elastohydrodynamic lubrication with mixed contact regimes: Part I. Without consideration of contact adhering layer in the inlet zone

In 2005, Zhang presented a Grubin-like inlet zone analysis to the isothermal line contact elastohydrodynamic lubrication under relatively heavy loads when the hydrodynamic film thickness in the Hertzian zone approaches zero and the EHL fluid is Newtonian [Zhang, Y.B. A justification of the load-carrying capacity of elastohydrodynamic lubrication film based on the Newtonian fluid model. Industrial Lubrication and Tribology, 2005, Vol. 57, pp. 224–232]. His results showed that in this EHL, when the rolling speed is lower than the characteristic rolling speed (U_ch =) 0.0372W^1.50/G, the Hertzian zone is in physical adsorbed layer boundary lubrication while the inlet zone is in conventional hydrodynamic lubrication. This mode of EHL represents a mode of mixed EHL with mixed contact regimes, where hydrodynamic films with different rheological behaviors occur in different areas of the contact. The present paper presents an analysis to this mode of mixed EHL by using the Grubin type method when the contact adhering layer in the inlet zone is neglected. Pressures, film thicknesses and load partition in the contact are obtained from this analysis. It is also found that the formula for the characteristic rolling speed U_ch = 0.0372W^1.50/G obtained by Zhang [Zhang, Y.B. A justification of the load-carrying capacity of elastohydrodynamic lubrication film based on the Newtonian fluid model. Industrial Lubrication and Tribology, 2005, Vol. 57, pp. 224–232] may be valid for the dimensionless load W > 1.0E−7, while it may be invalid for the dimensionless load W < 1.0E−8. In part II [Zhang, Y.B. Analytical solution to a mode of mixed elastohydrodynamic lubrication with mixed contact regimes: Part II. Considering the contact adhering layer effect in the inlet zone. Journal of Molecular Liquids, 2006, Vol. 117. (doi:10.1016/j.molliq.2006.04.007)] will be presented an analysis to other two modes of mixed EHL with mixed contact regimes for relatively heavy loads, low rolling speeds and Newtonian fluids, where the conventional hydrodynamic lubrication, physical adsorbed layer boundary lubrication and oxidized chemical layer boundary lubrication can simultaneously occur in the inlet zone while the oxidized chemical layer boundary lubrication or the fresh metal-oxidized chemical boundary layer dry contact occur in the Hertzian zone, considering the contact adhering layer effect in the inlet zone.     

硒化镉发光量子点的制备及其在有机发光器件中的应用

硒化镉量子点具有随粒径尺寸改变,而产生发光波长调变的特性,目前已被广泛研究。本研究是由化学溶胶法合成不同粒径尺寸的核壳型CdSe／ZnS硒化镉量子点,其表面包覆十六烷基胺,避免分子团聚现象。在由硒化镉成核温度的控制,成功地制备一系列具有各种尺寸粒径的核壳型硒化镉量子点(2—6nm)。本研究也合成了含有纳米金粒子于核壳型硒化镉量子点,实验结果发现：硒化镉发光效率明显的提高。在有机发光器件的应用方面,将发光波长为505nm核壳型CdSe／ZnS量子点掺入溶有发光波长为570nm铱化合物的氯仿溶液时,其溶液的光致发光光谱表明,原量子点的发光特性消失,只有铱化合物的发光依然存在,且其发光强度呈现明显增强趋势,我们推测此现象源自于量子点到铱化合物能量转移的机制。我们也以含有核壳型硒化镉量子点的铱化合物与PVK混合材料为发光层,成功的制作发光二极管器件,器件的发光效率因核壳型硒化镉的掺杂,明显提高2倍多。     

吸附制冷中化学吸附的滞后圈研究

文中通过对活性炭-氨以及氯化钙-氨的对比试验,对氯化钙-氨化学吸附的滞后圈进行了研究,结果表明, 化学吸附的滞后现象非常严重,已经超出了气-固吸附的Zigmondy、McBain以及Cohan模型所能解释的范围。对化学吸附的Claperon图进行研究,发现吸附床冷却及加热过程中存在着一段等压冷却以及加热过程,这两个过程与吸附滞后圈相对应。对此现象进行分析,结果表明化学吸附的滞后圈形成原因主要与络合物的稳定常数以及吸附特性相关。     

The rate of gasification by CO2 of chars from waste

Three chars and an activated carbon were gasified by reaction with CO₂ in a fluidised bed of sand, at 800–1050 °C. The chars were produced from (i) dried sewage sludge, (ii) car tyres, and (iii) a bituminous coal. For the conditions used, the rate of CO₂ + C → 2CO was largely determined by chemical kinetics; there was a small effect from mass transfer for the most reactive char, derived from sewage sludge. The rate of CO formation, r, differed greatly for these chars, but was well described by:

The reactivity of a char depends on: (i) its pore structure, (ii) catalytic activity of the associated ash, and (iii) the activity of the char’s carbon. The sewage sludge char was the most reactive, on the basis of either BET area or mass by 2 orders of magnitude. The activated carbon had the lowest reactivity per unit BET surface area, indicating that the area in its micropores is comparatively unreactive.     

基于Marangoni界面效应的数控化学抛光去除函数的研究

 利用基于Marangoni界面效应对化学抛光去除函数的理论及实验进行研究,提出采用湿法化学抛光（刻蚀）方法为大口径高精度光学元件的加工提供新的解决途径。介绍了Marangoni界面效应及其验证实验,运用WYKO轮廓仪对熔石英基片局域刻蚀前后的粗糙度进行检测,结果表明,粗糙度基本无变化,刻蚀前后粗糙度分别为0.72 nm和0.71 nm。基于Preston假设, 建立了数控化学抛光理论模型,运用WYKO干涉仪观察实验现象可知,化学抛光刻蚀曲线基本上成平底陡峭的去除函数曲线,小磨头抛光是倒置的仿高斯函数曲线。     

覆膜长周期光纤光栅在生化分析中的应用及研究进展

总结了纳米薄膜修饰的长周期光纤光栅在折射率生物传感器方面的研究进展,重点介绍了纳米薄膜对长周期光纤光栅折射率传感性能的影响,详细阐述了覆膜长周期光纤光栅在生化分析检测领域的应用,并对其在折射率传感方面的应用前景作了展望。