基于第一性原理的石墨吸附一氧化碳倾向性研究

利用基于量子力学的第一性原理计算方法,从微观角度研究煤层对一氧化碳气体的吸附机理.根据煤层的基本成分及结构特点,用结构类似的石墨模拟复杂的煤层,建立石墨吸附一氧化碳分子的模型,讨论石墨表面的三种高对称吸附位置,分别是顶位（top位）、桥位（bridge位）、洞位（hollow位）对一氧化碳分子的吸附.结果表明：当一氧化碳分子垂直于石墨表面,且碳原子端靠近碳层时,在石墨（001）表面的桥位（bridge位）有较强的吸附能.     

Preparation and characterization of activated carbons from impregnation pitch by ZnCl2

Using an impregnation pitch from bituminous coal tar (OP) supplied by Industrias Químicas del Nalon Company as raw material, two phases (isotropic and anisotropic) have been obtained. The latter was used as precursor for the preparation of activated carbons. First, a chemical activation process was carried out with ZnCl₂ as activating agent. The process was conducted at different concentrations and temperatures and by means of impregnation with solid zinc chloride. Optimal values were obtained for samples prepared by using a ZnCl₂:pitch ratio equal to 3:1 (sample AZn3). Next, this sample was thermally treated at two different temperatures, i.e., 700 and 800 °C. A lose of specific surface area, microporosity and mesoporosity was observed with respect to sample AZn3, such a lose being more remarkable as temperature increased. Moreover, impregnation of the anisotropic phase of the original pitch with an aqueous solution of ZnCl₂ followed by thermal treatment resulted in a poorly developed surface area and porous texture, probably due to the presence of Zn complexes, which interfere with the activation process.     

Molecular dynamics simulations of pure methane and carbon dioxide hydrates: lattice constants and derivative properties

ABSTRACT

We report extensive molecular dynamics simulation results of pure methane and carbon dioxide hydrates at pressure and temperature conditions that are of interest to various practical applications. We focus on the calculation of the lattice constants of the two pure hydrates and their dependence on pressure and temperature. The calculated lattice constants are correlated using second order polynomials which are functions of either temperature or pressure. Finally, the obtained correlations are used in order to calculate two derivative properties, namely the isothermal compressibility and the isobaric thermal expansion coefficient. The current simulation results are also compared against reported experimental measurements and other simulation studies and good agreement is found for the case of isothermal compressibility. On the other hand, for the case of isobaric thermal expansion coefficient good agreement is found only with other simulation studies, while the simulation studies are in disagreement with experiments, particularly at low temperatures.     

Tribological properties of diamond-like carbon films deposited by pulsed laser arc deposition

A novel method, pulsed laser arc deposition combining the advantages of pulsed laser deposition and cathode vacuum arc techniques, was used to deposit the diamond-like carbon (DLC) nanofilms with different thicknesses. Spectroscopic ellipsometer, Auger electron spectroscopy, x-ray photoelectron spectroscopy, Raman spectroscopy, atomic force microscopy, scanning electron microscopy and multi-functional friction and wear tester were employed to investigate the physical and tribological properties of the deposited films. The results show that the deposited films are amorphous and the sp$^{2}$, sp$^{3}$ and C--O bonds at the top surface of the films are identified. The Raman peak intensity and surface roughness increase with increasing film thickness. Friction coefficients are about 0.1, 0.15, 0.18, when the film thicknesses are in the range of 17--21~nm, 30--57~nm, 67--123~nm, respectively. This is attributed to the united effects of substrate and surface roughness. The wear mechanism of DLC films is mainly abrasive wear when film thickness is in the range of 17--41~nm, while it transforms to abrasive and adhesive wear, when the film thickness lies between 72 and 123~nm.     

Interaction of oxygen with 4 ? carbon nanotubes

We review our density functional study of oxygen adsorption on the outer surface of 4 ? single-wall carbon nanotubes, which have been recently synthesized using a templating method. The stability of these 4 ? tubes under ambient conditions is investigated by the nudged elastic band technique and further confirmed by the experimentally measured Raman spectra. Different adsorption pictures of singlet O₂ could be used to select a single chirality from a mixture of these ultra-small radius tubes.      

Effect of oxyfluorination on gas sensing behavior of polyaniline-coated multi-walled carbon nanotubes

Polyaniline-coated multi-walled carbon nanotubes were prepared by in situ chemical polymerization method for the novel sensing materials of ammonia gas. The thickness of the polyaniline coatings was controlled by the oxyfluorination treatment on the multi-walled carbon nanotubes. The oxyfluorination with higher oxygen content produced the more hydrophilic functional groups on the surface of multi-walled carbon nanotubes. Both the resistivity change and the response time were significantly improved with high repeatability using the more hydrophilic multi-walled carbon nanotubes which were modified with oxyfluorination.     

The 1/f noise in multiwalled carbon nanotubes

The $1/f$ noise in multiwalled carbon nanotubes bundles has been investigated between the frequency range of 0.1 to 30 Hz. At room temperature the noise spectrum is standard 1/f, and its level is proportional to the square of the bias voltage. With decreasing temperature the noise level also decreases. At 4.2 K the noise level follows a non-monotonic dependence against the bias voltage, showing a peak at a certain bias voltage, meanwhile its frequency dependence also deviates from the 1/f trend. This anomalous behaviour is discussed within the picture of environmental quantum fluctuation of charge transport in the samples.     

金属铈催化剂对单壁纳米碳管生长和结构的影响

研究了一种利用新型催化剂制备单壁纳米碳管（SWNTs）的工艺方法.将金属铈的氧化物（Ce O₂）与石墨粉按一定比例混合，填充到已打好孔的石墨棒中制成复合石墨电极 ，以其为阳 极在高温氦电弧中实施电弧放电.放电后的生成物经高分辨透射电子显微镜（HRTEM）和拉曼 光谱(Raman)的观察及分析表明：生成物中含有大量呈束状存在的单壁纳米碳管，管径均匀 ，平均直径为120—132nm. 关键词： 单壁纳米碳管 电弧放电 透射电镜分析     

掺碳钛宝石晶体定向开裂的机理研究

采用下降法生长技术,沿a向[1120]生长的掺碳钛宝石晶体,在切割等加工过程中掺碳钛宝石晶体经常发生定向开裂的现象．本文对掺碳钛宝石晶体的定向开裂特征和机理进行了分析与研究,发现定向裂纹是在基质氧化铝晶格的（1100）面上发源,并且沿着f00011晶向即c轴方向扩展．采用晶体结构可视化软件（Crystalmaker）模拟得出,基质氧化铝晶格原子在（1100）面上的原子排列最为稀疏,并且在（1100）晶面上,垂直[0001]晶向相邻原子间距最大,在应力作用下晶格（1100）[0001]系统的开裂强度最低．采用光学显微镜、扫描电镜（SEM）和电子探针等仪器和手段,发现在开裂的掺碳钛宝石晶体中沉积了不规则的碳包裹物,降温过程中包裹物的热膨胀失配引起巨大的内应力,使得裂纹在晶体最薄弱的系统（1100）[0001]面上发源并扩展,导致晶体的宏观定向开裂．该研究对优质钛宝石晶体的生长具有重要的理论和现实意义．     

Variation of the Payne Effect in Natural Rubber Reinforced by Graft-Modified Carbon Black

Carbon black (CB) was modified by liquid grafting and used for natural rubber (NR) reinforcement. Payne effects during NR reinforcement by the graft-modified carbon black (GCB) were analyzed in this paper. The results showed a proportional relationship between filler content and the Payne effect. Rubber compounds with GCB presented weaker Payne effects than their non-modified counterparts. Qualitative analysis of the correlation between filler network structure and filler content was conducted according to the relationship between bound rubber of a rubber compound and shear modulus. The impact of the storage period on the Payne effect was further studied, and the results demonstrated that the longer the storage period of the rubber compound, the stronger the Payne effect tended to be. The mechanisms by which the Payne effects were manifested differed according to the content of the filler in the rubber.