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.     

对高职物理实验教学的几点建议

高等职业教育是我国最近几年才建立的一种新型的高等教育体系，它以实用性、职业性为方针，培养生产第一线的应用型、技术型人才．为了让学生走出校门后能直接参加生产实践，尽快适应岗位的需要，除了要求学生具备一定的基础理论知识外，还必须具有较强的实践动手能力．“物理实验”是高职工科专业开     

农药甲胺磷人工抗原的光谱鉴定研究

对农药甲胺磷人工抗原BSAM的光谱进行了鉴定 ,鉴定结果表明 :人工抗原BSAM的紫外光谱图与原载体和半抗原的紫外光谱相比均发生变化 ;人工抗原BSAM的红外光谱图上具有与甲胺磷分子相似的P—O—C和PO特征吸收峰 ;人工抗原BSAM具有与标准甲胺磷一致的3 1 PNMR化学位移峰 ,磷钼蓝分光光度法测定人工抗原BSAM中的磷浓度后计算出人工抗原BSAM的偶联率为 1 1。4种光谱方法测定结果综合表明甲胺磷人工抗原BSAM合成成功。     

A low specific on-resistance SOI MOSFET with dual gates and a recessed drain

A low specific on-resistance(Ron,sp) integrable silicon-on-insulator(SOI) metal-oxide semiconductor field-effect transistor(MOSFET) is proposed and investigated by simulation.The MOSFET features a recessed drain as well as dual gates,which consist of a planar gate and a trench gate extended to the buried oxide layer(BOX)(DGRD MOSFET).First,the dual gates form dual conduction channels,and the extended trench gate also acts as a field plate to improve the electric field distribution.Second,the combination of the trench gate and the recessed drain widens the vertical conduction area and shortens the current path.Third,the P-type top layer not only enhances the drift doping concentration but also modulates the surface electric field distributions.All of these sharply reduce Ron,sp and maintain a high breakdown voltage(BV).The BV of 233 V and Ron,sp of 4.151 mΩ·cm2(VGS = 15 V) are obtained for the DGRD MOSFET with 15-μm half-cell pitch.Compared with the trench gate SOI MOSFET and the conventional MOSFET,Ron,sp of the DGRD MOSFET decreases by 36% and 33% with the same BV,respectively.The trench gate extended to the BOX synchronously acts as a dielectric isolation trench,simplifying the fabrication processes.     

Stability Analysis of a Fully Coupled Implicit Scheme for Inviscid Chemical Non-Equilibrium Flows

Von Neumann stability theory is applied to analyze the stability of a fully coupled implicit (FCI) scheme based on the lower-upper symmetric Gauss-Seidel (LU-SGS) method for inviscid chemical non-equilibrium flows. The FCI scheme shows excellent stability except the case of the flows involving strong recombination reactions, and can weaken or even eliminate the instability resulting from the stiffness problem, which occurs in the subsonic high-temperature region of the hypersonic flow field. In addition, when the full Jacobian of chemical source term is diagonalized, the stability of the FCI scheme relies heavily on the flow conditions. Especially in the case of high temperature and subsonic state, the CFL number satisfying the stability is very small. Moreover, we also consider the effect of the space step, and demonstrate that the stability of the FCI scheme with the diagonalized Jacobian can be improved by reducing the space step. Therefore, we propose an improved method on the grid distribution according to the flow conditions. Numerical tests validate sufficiently the foregoing analyses. Based on the improved grid, the CFL number can be quickly ramped up to large values for convergence acceleration.     

2-NBDG Fluorescence Imaging of Hypermetabolic Circulating Tumor Cells in Mouse Xenograft model of Breast Cancer

Objectives

To determine use of 2-[N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]-2-deoxy-D-glucose (2-NBDG) as a tracer for detection of hypermetabolic circulating tumor cells (CTC) by fluorescence imaging.

Procedures

Human breast cancer cells were implanted in the mammary gland fat pad of athymic mice to establish orthotopic human breast cancer xenografts as a mouse model of circulating breast cancer cells. Near-infrared fluorescence imaging of the tumor-bearing mice injected with 2-DeoxyGlucosone 750 (2-DG 750) was conducted to assess glucose metabolism of xenograft tumors. Following incubation with fluorescent 2-NBDG, circulating breast cancer cells in the blood samples collected from the tumor-bearing mice were collected by magnetic separation, followed by fluorescence imaging for 2-NBDG uptake by circulating breast cancer cells, and correlation of the number of hypermetabolic circulating breast cancer cells with tumor size at the time when the blood samples were collected.

Results

Human breast cancer xenograft tumors derived from MDA-MB-231, BT474, or SKBR-3 cells were visualized on near-infrared fluorescence imaging of the tumor-bearing mice injected with 2-DG 750. Hypermetabolic circulating breast cancer cells with increased uptake of fluorescent 2-NBDG were detected in the blood samples from tumor-bearing mice and visualized by fluorescence imaging, but not in the blood samples from normal control mice. The number of hypermetabolic circulating breast cancer cells increased along with growth of xenograft tumors, with the number of hypermetabolic circulating breast cancer cells detected in the mice bearing MDA-MB231 xenografts larger than those in the mice bearing BT474 or SKBR-3 xenograft tumors.

Conclusions

Circulating breast cancer cells with increased uptake of fluorescent 2-NBDG were detected in mice bearing human breast cancer xenograft tumors by fluorescence imaging, suggesting clinical use of 2-NBDG as a tracer for fluorescence imaging of hypermetabolic circulating breast cancer cells.     

Temperature effects of Hamiltonian dark solitons on the stability of holographic solitons in a separate holographic–Hamiltonian soliton pair

We investigate theoretically the temperature effects on the evolution and stability of a separate holographic–Hamiltonian dark–dark or bright–dark soliton pair formed in an unbiased serial photorefractive crystal circuit. Our numerical results show that, for a stable dark–dark or bright–dark soliton pair originally formed in a crystal circuit at given temperatures, when the crystal in which formed a Hamiltonian dark soliton changes, the holographic dark or bright soliton supported by the other crystal tends to evolve into another stable soliton or experiences larger cycles of compression or breaks up into beam filaments or exhibit a common decaying process. The holographic dark soliton is more sensitive to the temperature change than the holographic bright one.     

A modular attachment mechanism for software network evolution

A modular attachment mechanism of software network evolution is presented in this paper. Compared with the previous models, our treatment of object-oriented software system as a network of modularity is inherently more realistic. To acquire incoming and outgoing links in directed networks when new nodes attach to the existing network, a new definition of asymmetric probabilities is given. Based on this, modular attachment instead of single node attachment in the previous models is then adopted. The proposed mechanism is demonstrated to be able to generate networks with features of power-law, small-world, and modularity, which represents more realistic properties of actual software networks. This work therefore contributes to a more accurate understanding of the evolutionary mechanism of software systems. What is more, explorations of the effects of various software development principles on the structure of software systems have been carried out, which are expected to be beneficial to the software engineering practices.     

Research on spatial economic structure for different economic sectors from a perspective of a complex network

The economy system is a complex system, and the complex network is a powerful tool to study its complexity. Here we calculate the economic distance matrices based on annual GDP of nine economic sectors from 1995–2010 in 31 Chinese provinces and autonomous regions,¹ then build several spatial economic networks through the threshold method and the Minimal Spanning Tree method. After the analysis on the structure of the networks and the influence of geographic distance, some conclusions are drawn. First, connectivity distribution of a spatial economic network does not follow the power law. Second, according to the network structure, nine economic sectors could be divided into two groups, and there is significant discrepancy of network structure between these two groups. Moreover, the influence of the geographic distance plays an important role on the structure of a spatial economic network, network parameters are changed with the influence of the geographic distance. At last, 2000 km is the critical value for geographic distance: for real estate and finance, the spearman’s rho with l<2000$l<2000$ is bigger than that with l>2000$l>2000$, and the case is opposite for other economic sectors.     

Intermolecular multiple-quantum coherence NMR signals modulated by double distant dipolar fields

A modified CRAZED pulse sequence was applied to obtain the intermolecular multiple-quantum coherence NMR signals from double distant dipolar fields in highly polarized spin systems. Complete theoretical analyses were explicitly derived from the dipolar field treatment combined with product operator formalism. Two typical samples containing several different components were chosen for the experimental verifications. The computer simulations and experimental observations are consistent with the theoretical predictions. The results presented herein provide a convenient way to understand the combined effects of multiple distant dipolar fields from the different components in complicated chemical or biological solutions. When experimental conditions such as selective radio-frequency pulses are not optimal, it may be helpful to identify possible unexpected signals or artefacts of high-resolution NMR spectroscopy in inhomogeneous fields.