方沸石大单晶及多晶粉饼力学性能的实验研究

报道了采用纳米压痕硬度计和Instron仪器分别对方沸石ANA大单晶和方沸石ANA多晶粉饼进行的力学性能测试工作。在纳米压痕实验中可实时测得连续载荷和随载荷连续变化而变化的位移,得到载荷-位移曲线图。根据W.C.O live算法,利用接触刚度连续测量(CSM)技术,实现了ANA沸石的硬度、弹性模量随压痕深度变化的连续测量,得到了ANA沸石单晶的硬度、弹性模量分别为0.25GPa和4GPa。用Instron仪器测得ANA多晶粉饼的弹性模量值为125MPa。对ANA沸石大单晶和ANA沸石多晶粉饼的力学性能进行了比较。     

硬度对碳钢微动磨损行为和磨屑组分的影响

人们已经研究过诸多因素对金属和合金微动磨损行为的影响，但对试样硬度与磨屑组分、微动磨损表面形貌及压实氧化物层的形成之间的关系却还很少有人研究。因此，利用ＳＤＶ微动磨损试验机在室温下于大气中就硬度对４５＾＃钢微动磨损行为和磨屑组分的影响进行了考察。     

非平衡磁控溅射沉积类石墨膜及其摩擦磨损性能研究

利用全封闭非平衡磁控溅射技术制备了高硬度类石墨膜，对不同工艺所制备的薄膜进行了微观分析，测定了薄膜的厚度、膜基结合强度和硬度，并考察了薄膜的摩擦学性能和腐蚀性能．结果表明：采用全封闭非平衡磁控溅射方法制备的以sp^2杂化为主的类石墨膜具有高硬度、低摩擦系数和良好的抗磨及抗腐蚀性能；摩擦系数随载荷的增大而减小，而磨损率同硬度呈反比关系；加入适量Cr可软化薄膜，提高膜基结合强度，从而优化薄膜的性能．     

Surface modifications of PADC polymeric material by ion beam bombardment for high technology applications

Surface modification of Poly (allyl diglycol carbonate) (PADC) is induced by 150 keV Ag ions of different fluences. The pristine as well as bombarded samples were investigated by UV–Vis spectroscopy, Fourier transform-infrared analysis (FTIR) and micro-hardness tester. The variations of wettability and surface free energy were determined by the contact angle measurements. The obtained results showed that ion beam bombardment induced increase in the absorption spectra of the UV–Vis with increase of ion fluence as well. The direct and indirect optical band gap decreased from 4.2 to 3.6 eV for pristine sample to 3.2 and 2.5 eV for those bombarded with Ag ion beam at the highest fluence, respectively. Changes in chemical properties were observed by Fourier transform infrared spectroscopy. Increase in the wettability, surface free energy and work of adhesion with increase the ion fluence were observed. Ion bombardment inducing increasing in a micro-hardness surface due to the high carbon surface concentration and cross-linking effects in the polymeric chains. The bombarded PADC surfaces may find special applications to the field of the micro-electronic devices and printing process.     

Reaction energetics on long‐range corrected density functional theory: Diels–Alder reactions

The possibility of quantitative reaction analysis on the orbital energies of long‐range corrected density functional theory (LC‐DFT) is presented. First, we calculated the Diels–Alder reaction enthalpies that have been poorly given by conventional functionals including B3LYP functional. As a result, it is found that the long‐range correction drastically improves the reaction enthalpies. The barrier height energies were also computed for these reactions. Consequently, we found that dispersion correlation correction is also crucial to give accurate barrier height energies. It is, therefore, concluded that both long‐range exchange interactions and dispersion correlations are essentially required in conventional functionals to investigate Diels–Alder reactions quantitatively. After confirming that LC‐DFT accurately reproduces the orbital energies of the reactant and product molecules of the Diels–Alder reactions, the global hardness responses, the halves of highest occupied molecular orbital (HOMO)‐lowest unoccupied molecular orbital (LUMO) energy gaps, along the intrinsic reaction coordinates of two Diels–Alder reactions were computed. We noticed that LC‐DFT results satisfy the maximum hardness rule for overall reaction paths while conventional functionals violate this rule on the reaction pathways. Furthermore, our results also show that the HOMO‐LUMO gap variations are close to the reaction enthalpies for these Diels–Alder reactions. Based on these results, we foresee quantitative reaction analysis on the orbital energies. © 2012 Wiley Periodicals, Inc.     

一类张量特征值互补问题

矩阵特征值互补问题在力学系统领域有广泛的应用.在本文中,我们提出了一类特殊的四阶张量特征值互补问题,它是矩阵特征值互补问题的推广.我们对该特征值互补问题解的存在性,计算复杂度等性质进行了初步的研究.在一定条件下,我们建立了该互补问题同一类非线性约束优化问题的等价性联系,并由此提出了平移投影幂法来求解该特征值互补问题.     

Super-slippery carbon nanotubes

The friction between the walls of multi-wall carbon nanotubes is shown to be extremely low in general, with important details related to the specific choice of the walls. This is governed by a simple expression revealing that the phenomenon is a profound consequence of the specific symmetry breaking: super-slippery sliding of the incommensurate walls is a Goldstone mode. Three universal principles of tribology, offering a recipe for lubricant selection are emphasized. Received 8 August 2001     

Determination of calcium and total hardness in natural waters using a potentiometric sensor array

The determination of calcium and total hardness in natural waters is carried out with a potentiometric sensor array which consists of a series of ion-selective electrodes (ISEs) for Ca²⁺, Mg²⁺, NH₄⁺, K⁺, Na⁺, Li⁺, and H⁺. The selectivity of the calcium and magnesium ISEs is not fully achieved as other cation species may interfere with the analysis. The proposed sensor array device can overcome this drawback since it can take advantage of the cross-selectivities of cation species towards each ISE. In this approach, the multivariate data generated by the sensor array results in a richer source of analytical information which allows the quantification of calcium and total hardness in the water samples by means of chemometric methods. Results obtained are in reasonable concordance with those given by the standard method based on complexometry.     

Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?

In this work, we will show that the largest values of the local softness and hardness do not necessarily correspond to the softest and hardest regions of the molecule, respectively. Based on our results, we will argue that it is more useful to interpret the local softness and the local hardness as functions that measure the "local abundance" or "concentration" of the corresponding global properties. This new point of view helps reveal how and when these local reactivity indices are most useful.