Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO₂/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO₂ is near linear and the preferred modes for the adsorption of CO₂ onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO₂ with Cu(hkl) surfaces.     

提高学生科技能力,培养信息技术创新人才

培养计算机与电子信息技术的创新人才是信息产业发展的需要．本文介绍我们在培养学生的创新精神 和科技能力,提高学生分析问题和实际解决问题能力等方面的一些思考和具体的做法．     

应用马尔科夫状态转移链的作战航空综合体效能评估

文章阐述了作战航空综合体的相关概念及组成,应用马尔科夫状态转移链建立了作战航空综合体完成典型作战任务时的数学模型,确定了作战效能的评估指标,最后通过具体算例检验了模型的正确性和可行性.     

表面垂直裂痕诱发瑞利波散射的数值分析

激光激发的声表面波为材料表面缺陷的检测提供了有力的工具.针对含缺陷材料在模型边界上的复杂性,建立了基于平面应变的有限元模型并选取了相同厚度但含有不同深度的表面裂痕的单层铝板进行了对比计算,得到了声表面波经过不同深度的表面裂痕时产生的反射及透射信号波形的时域特征.进而引入了基于Wigner-Ville分布理论的时-频分析方法计算裂痕前、后散射的瞬态表面波的能量在时间-频率平面内分布的情形.结果显示：声表面波接近中心频率的某一频率成分在经过深度小于其中心波长的表面缺陷时,随着裂痕深度的增加,对应于该频率的反射系数呈现单调递增的趋势;而透射系数呈现递减的特征,这一结果可以为激光超声检测表面缺陷提供一种定量的表征手段.     

Chaos Synchronization Criterion and Its Optimizations for a Nonlinear Transducer System via Linear State Error Feedback Control

Global chaos synchronization of two identical nonlinear transducer systems is investigated via linear state error feedback control. The sufficient criterion for global chaos synchronization is derived firstly by the Gerschgorin disc theorem and the stability theory of linear time-varied systems. Then this sufficient criterion is further optimized in the sense of reducing the lower bounds of the coupling coefficients with two methods, one based on Gerschgorin disc theorem itself and the other based on Lyapunov direct method. Finally, two optimized criteria are compared theoretically.     

Crosslinked epoxy materials exhibiting thermal remendablility and removability from multifunctional maleimide and furan compounds

Crosslinked polymeric materials, which exhibit thermal remendability and removability through Diels–Alder (DA) and retro‐DA reactions, were obtained from using multifunctional maleimide and furan compounds as monomers. The synthesized monomers possess low melting points and good solubility in organo solvents to show excellent processing properties. The performance of DA and retro‐DA reactions were demonstrated with DSC and FTIR measurements. High performance of thermal remendablility and removability of the crosslinked materials were observed with SEM and solvent tests. These materials were applicable in advanced encapsulants and structural materials. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 905–913, 2006     

Sulfonated poly(aryl ether ether ketone ketone)s containing fluorinated moieties as proton exchange membrane materials

A series of sulfonated poly(aryl ether ether ketone ketone)s statistical copolymers with high molecular weights were synthesized via an aromatic nucleophilic substitution polymerization. The sulfonation content (SC), defined as the number of sulfonic acid groups contained in an average repeat unit, could be controlled by the feed ratios of monomers. Flexible and strong membranes in sodium sulfonate form could be prepared by the solution casting method, and readily transformed to their proton forms by treating them in 2 N sulfuric acid. The polymers showed high T_gs, which increased with an increase in SC. Membranes prepared from the present sulfonated poly(ether ether ketone ketone) copolymers containing the hexafluoroisopropylidene moiety (SPEEKK‐6F) and copolymers containing the pendant 3,5‐ditrifluoromethylphenyl moiety (SPEEKK‐6FP) had lower water uptakes and lower swelling ratios in comparison with previously prepared copolymers containing 6F units. All of the polymers possessed proton conductivities higher than 1 × 10^?2 S/cm at room temperature, and proton conductivity values of several polymers were comparable to that of Nafion at high relative humidity. Their thermal stability, oxidative stability, and mechanical properties were also evaluated. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2299–2310, 2006     

Hair dye distribution in human hair by ToF-SIMS

A single hair sample preparation protocol modified from reported method was developed and used to prepare longitudinally sectioned hair for ToF-SIMS analysis. Preliminary results demonstrate that ToF-SIMS is capable of providing molecular distribution of fragment ions from intrinsic constituents as well as external chemicals like the hair dye ingredients used in this study. The observation of pPDA and H₂PO₄⁻ penetrating into the internal region of hair might initiate a renewed interest in exposure study.     

纳米光纤与光孤子通信探讨

在普通光纤光孤子传输的行为基础上,提出纳米光纤概念,讨论利用纳米光纤的强三阶光学非线性建立的全新光孤子光通信系统 分析纳米光纤量子点的制备和纳米光纤的形成机制     

折衷范式下我国商业银行国际化分析

文章从国际生产的角度分析了银行业的国际化,并在邓宁的折衷范式下具体阐述了我国商业银行进行对外直接投资所具有的所有权优势、区位优势和内部化优势.认为我国的商业银行已具备了这三个方面较强的优势,随着我国经济的发展和非金融企业对外投资的增加,其对外直接投资规模会不断扩大,但政府也需为其营造一个有利的环境.