MFM and gas adsorption isotherm analysis of proton beam irradiated multi-walled carbon nanotubes

To enhance the gas adsorption properties and modify the physical properties of carbon nanotubes, multi-walled carbon nanotubes (MWCNTs) were irradiated by high-energy proton beams, and the physical properties including morphology and local surface structure were investigated by using a transmission electron microscope (TEM), magnetic force microscope (MFM) and a gas adsorption isotherm apparatus which can deeply probe the fine structure of surface. Interestingly, clearer MFM images were obtained from the proton irradiated samples which supports that carbon exhibits magnetism under proton bombardments, although the intrinsic magnetic property is not understood. The layering properties of argon on MWCNTs were measured from 59 to 69 K and the interaction of argon on the surface was analyzed. The calculated values of isosteric heat of adsorption demonstrated that higher interaction of gas molecules with surface is found from the proton irradiated MWCNTs. This result strongly supports that the local surface modification, partial defects, for example, were created due to the external high energy impacts. Our results are worthy to note that gas adsorption technique can provide the fine atomic resolution which beyond the one of TEM and MFM.     

Removal of vanadium from wastewater by multi-walled carbon nanotubes

Nitric acid heating reflux modified multi-walled carbon nanotubes (HMWCNTs) were used for the removal of vanadium(V) in aqueous solution. The removal rate of vanadium(V) decreased with the increase of the initial vanadium(V) concentration and the solution pH, and increased with the increase of reaction time, HMWCNTs amount and solution temperature. The adsorption equilibrium and dynamic kinetics fitted the Langmuir adsorption isotherm and pseudo-second order models. The results obtained by scanning electron micrography and Fourier transform infrared spectroscopy analysis revealed that the hydroxyl and carboxyl functional groups are mainly responsible for the vanadium adsorption. This study showed that the HMWCNTs proved to be a considerable adsorbent for the removal of vanadium from wastewater.     

水分对分子筛结构及吸附性能的影响

分子筛是变压吸附制氧过程中最重要的组分,使用中该组分常出现吸水失效问题,极大地影响了氧产量及浓度.针对此问题,本文以HD-1型和PU-8型分子筛为原料,通过在不同温度(100、200、300、400℃)下活化得到不同含水量的分子筛,并通过对不同材料的结构形貌、热性能及吸附性能的表征分析了水分对分子筛结构及吸附性能的影响.研究结果表明:水分不会破坏分子筛的骨架结构,但会增大晶胞参数,并导致HD-1型分子筛中阳离子迁移;分子筛中的物理吸附水和化学结晶水会影响其吸附性能,其中物理吸附水的影响最大;活化有效提高了分子筛的吸附性能,且温度越高,含水量越少,吸附性能越好;在150~180℃下活化,将物理吸附水脱附后,分子筛的吸附能力可恢复70%,可在此温度下进行吸附器内低温活化;在400℃下活化,脱除化学结晶水,分子筛吸附性能可100%恢复,400℃为两种分子筛的最佳活化温度.     

基于S7-300／400PLC的冗余控制系统在变压吸附（PSA）制氢装置中的应用

本文介绍了分别基于西门子S7—300PLC和S7—400PLC的两种冗余控制系统在荆门石化和鞍钢变压吸附制氢装置中的应用。概述了工艺过程和工艺对控制系统的要求,着重对上述两套系统的硬件配置和软件编程组态实施方案进行了描述。运行结果表明,上述系统稳定可靠,控制效果良好,能满足工艺要求。     

Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications

Structural and electronic properties of eight isolated azo dyes (ArNNAr′, where Ar and Ar′ denote the aryl groups containing benzene and naphthalene skeletons, respectively) were investigated by density functional theory (DFT) based on the B3LYP/6-31G(d,p) and TD-B3LYP/6-311G(d,p) methods The effect of methanol solvent on the structural and electronic properties of the azo dyes was elucidated by employing a polarizable continuum model (PCM). Then, the azo dyes adsorbed onto the anatase TiO₂ (101) slab surface through a carboxyl group. The geometries and electronic structures of the adsorption complexes were determined using periodic DFT based on the PWC/DNP method. The calculated adsorption energies indicate that the adsorbed dyes preferentially take configuration of the bidentate bridging rather than chelating or monodentate ester-type geometries. Furthermore, the azo compounds having two carboxyl groups are coordinated to the TiO₂ surface more preferentially through the carboxyl group connecting to the benzene skeleton than through that connecting to the naphthalene skeleton. The dihedral angles (Φ_B-N) between the benzene- and naphthalene-skeleton moieties are smaller than 10° for the adsorbed azo compounds containing one carboxyl group. In contrast, Φ_B-N > 30° are obtained for the adsorbed azo compounds containing two carboxyl groups. The almost planar conformations of the former appear to strengthen both π-electrons conjugation and electronic coupling between low-lying unoccupied molecular orbitals of the azo dyes and the conduction band of TiO₂. On the other hand, such coupling is very weak for the latter, leading to a shift of the Fermi level of TiO₂ in the lower-energy direction. The obtained results are useful to the design and synthesize novel azo-dye-based molecules that give rise to higher photovoltaic performances of the dye-sensitized solar cells.     

Electronic properties and gas adsorption behaviour of pristine,silicon-, and boron-doped (8, 0) single-walled carbon nanotube: A first principles study

Carbon nanotubes (CNTs) have received enormous attention due to their fascinating properties to be used in various applications including electronics, sensing, energy storage and conversion. The first principles calculations within density functional theory (DFT) have been carried out in order to investigate the structural, electronic and optical properties of un-doped and doped CNT nanostructures. O₂, CO₂, and CH₃OH have been chosen as gas molecules to study the adsorption properties based on zigzag (8,0) SWCNTs. The results demonstrate that the adsorption of O₂, CO_2, and CH₃OH gas molecules on pristine, Si-doped and B-doped SWCNTs are either physisorption or chemisorption. Moreover, the electronic properties indicating SWCNT shows significant improvement toward gas adsorption which provides the impact of selecting the best gas sensor materials towards detecting gas molecule. Therefore, these pristine, Si-, and B-doped SWCNTs can be considered to be very good potential candidates for sensing application.     

Monte Carlo simulations of the HP model (the "Ising model" of protein folding)

Using Wang–Landau sampling with suitable Monte Carlo trial moves (pull moves and bond-rebridging moves combined) we have determined the density of states and thermodynamic properties for a short sequence of the HP protein model. For free chains these proteins are known to first undergo a collapse “transition” to a globule state followed by a second “transition” into a native state. When placed in the proximity of an attractive surface, there is a competition between surface adsorption and folding that leads to an intriguing sequence of “transitions”. These transitions depend upon the relative interaction strengths and are largely inaccessible to “standard” Monte Carlo methods.     

Adsorption of polymers at nanowires

Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer conformations, amongst which are spherical droplets attached to the wire and monolayer tubes surrounding it. We identify adsorption temperatures and the type of the transition between adsorbed and desorbed structures depending on the substrate attraction strength.     

Adsorption of organic molecules from aqueous solutions on carbon materials

Adsorption of organic molecules from dilute aqueous solutions on carbon materials is a complex interplay between non-electrostatic and electrostatic interactions. Non-electrostatic interactions are essentially due to dispersion and hydrophobic interactions, whereas the electrostatic or coulombic interactions appear with electrolytes when they are ionized at the experimental conditions used. Both interactions depend on the characteristics of the adsorbent and the adsorptive and the solution chemistry. Among them the carbon surface chemistry has a great influence on both electrostatic and non-electrostatic interactions, and can be considered one of the main factors in the adsorption mechanism from dilute aqueous solutions. In this paper the current knowledge about the fundamental factors that control the adsorption process from aqueous phase will be presented.     

Adsorption isotherms of pigments from alkali-refined vegetable oils with clay minerals

Adsorption isotherms of pigments from alkali-refined oils (rapeseed, soybean, wheatgerm, safflower, corn, cottonseed and sunflower) were measured to investigate the applicability of the Langmuir and Freundlich equations and to elucidate the adsorption characteristics of pigments on sepiolites and standard activated clay. The Freundlich equation was more applicable to the experimental adsorption isotherms. The equilibrium amount adsorbed, acidity, pore size distribution and inflection of the Freundlich isotherms could be explained by assuming that pigments were adsorbed on the stronger acid sites in smaller pores at low concentration, and then in the larger ones when the concentration increased. The amount adsorbed increased with a rise in adsorption temperatures from 70 to 110°C, and the heat of adsorption was below 10 kcal/mol. The results indicate that pigments were physically adsorbed on the acid sites activated at higher adsorption temperatures.