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.     

基于遗传禁忌算法的双资源约束下并行生产线调度研究

并行生产线调度问题兼有并行机器和流程车间调度问题的特点,是一类新型的调度问题。在考虑遗传算法早熟收敛特性和禁忌搜索法自适应优点的基础上,将遗传算法和禁忌搜索法结合起来,提出了基于遗传算法和禁忌搜索算法的双资源并行作业车间的调度优化问题算法,即考虑到了产品的调度受到机器、工人等资源制约的影响,对算法中种群的构造,适应度计算,遗传操作等方面进行了研究,最后给出了实例仿真和结论。     

Chiral separation of synthetic vicinal diol compounds by capillary zone electrophoresis with borate buffer and beta-cyclodextrin as buffer additive.

The investigation on capillary electrophoretic enantioseparation of six synthetic compounds containing vicinal diol groups has been undertaken to acquire the optimum conditions using native beta-cyclodextrin (beta-CD) as chiral selector and borate as a background electrolyte. The separation was carried out in an uncoated capillary (58.5 cm x 75 microm i.d., effective length 48.5 cm) and the effects of several important factors were investigated in detail. The results showed that beta-CD as a chiral selector exhibited good enantioselectivity and that the enantioseparation was greatly influenced by the structure of the diols, the borate concentration and the buffer pH. The optimum performance was obtained for the chiral vicinal diols under the conditions of 200 mM borate buffer of pH 9.8 containing 1.7% beta-CD at an applied voltage of 15 kV and a capillary temperature of 20 degrees C. Under the conditions, four diols were baseline separated with fast analysis time and the good theoretical plate numbers (above 10 x 10(4)) and favorable migration-time reproducibilities (RSDs below 3.0%) were obtained. The separation results were satisfactory.     

Formation of long range ordered arrangement of quantum dots with the help of lateral centripetal flow

A simple “chimney” method was used to eliminate the voids in an arrangement of quantum dots sized 2 nm on a solid substrate, which resulted in a large well ordered superlattice of area in the order more than 1 μm². Based on the principle of speeding up the interparticle interaction of nanoparticles to overcome the particle-substrate one, a lateral centripetal force originated from a glass tube acting as a chimney in a simple evaporation device is imposed. This method allows the packing process to be controlled in a mechanical force field, that is, with the same nanogold dispersion different patterns on a substrate—from separate dots to an ordered compact monolayer or even a multilayer structure—could be easily obtained.     

半导体反型层中的电子关联和多体波函数

本文运用CBF(correlation basis function) 理论, 由电子间的有效势V_eff_(R) 和电子气的集体振荡行为, 给出准二维电子体系— 半导体反型层中的电子的关联因予U (R), 得到该体系的对关联函数、关联能和多体波函数. 关键词：     

环形线电荷的电场分布

给出了圆环形线电荷电场分布的理论公式，并利用计算机计算出其具体分布规律。     

双折射双频激光器偏振特性的分析

用激光原理和晶体光学原理分析了腔内加旋光晶体的激光器输出光的偏振特性，实验和分析表明，激光器输出两束不同频率的垂直线偏振光，激光器两端输出光的偏振面有一夹角ａ，且此夹角与晶轴和传光方向的夹角θ有关。理论计算结果在双折射双频激光器的实验结果符合很好。     

Some existence results on periodic and generalized periodic solutions for singular hamiltonian systems

In this paper, we use the variational method to study the existence of periodic and generalized periodic solutions of planar second order Hamiltonian systems when a singular potential is present. The results obtained are applied to the study of generalized periodic solutions of the Restricted Three-Body Problem and the Planarn-Body Problem.     

LF λ-subgroup Generated by LF Subset

In this paper .an important property layer-preserving of LF group and an concept LF λ-subgroup generated by LF subset will be introduced. On the height of LF group theory ,we recognize the concept generated subgroup more clearly.     

Asymmetric synthesis XXVII: Asymmetric catalytic trimethylsilylcyanation of aldehydes by novel Ti-chiral Schiff base complexes

Enantioselective catalytic trimethylsilylcyanations of aldehydes with 48% to 92% e.e. have been studied using the novel Ti-chiral Schiff base complexes. We have found that the catalyst led to high enantoselectivity when the molar ratio of the Schiff base 1 to Ti(O-i-Pr)₄ was 2:1.