Atomistic simulations of mechanical properties of graphene nanoribbons

The mechanical behavior of graphene nanoribbons (GNRs) was investigated by molecular dynamics (MD) simulations. The simulation results showed that GNRs behave nonlinear elastically under tensile loads. When the strain exceeds 18%, the stress stiffening causes an increase in the Young's modulus. The width of a GNR has slight effects on the Young modulus and fracture strength. The maximum strain at which fracture occurs can reach 30.26% with an intrinsic strength of about 0.175 TPa. The excellent flexibility is attributed to the elongation of the CC bonds and the variations of the bond angles.     

Theoretical studies on the electronic and optical properties of arene‐ versus fluoroarene‐thiophene co‐oligomer

A series of regiochemically varied and core size extension‐modulated arene‐ and fluoroarene‐thiophene co‐oligomers and the unsubstituted sexithiophene α6T were investigated theoretically to explore their electronic and optical properties. These phenylene‐thiophene oligomers show great potential for application in organic light‐emitting diodes (OLEDs), organic diode lasers, and organic thin‐film transistors (OTFTs) because of their feasible tuning of optical and electronic properties by the various structural tunings. Density functional theory (DFT) and the ab initio HF were employed to investigate the geometric and electronic structures of the oligomers in the ground state, and the singles configuration interaction (CIS) methods were used to study the lowest singlet excited state. The lowest excitation energies (E_gs), the radiative lifetime τ, and the maximal absorption/emission wavelength of the oligomers were studied within time‐dependent DFT (TDDFT). All calculations were performed using the 6‐31G(d) basis set. The results show that the HOMOs, LUMOs, energy gaps, ionization potentials (IPs), electron affinities (EAs), and reorganization energies are significantly affected by the various structural tunings in these co‐oligomers, which is important for the improvement of the hole and electron injection into OLEDs. Interestingly, the LUMO energy of 1b , 2b , and 3b is lower than that of α6T and 1a , 2a , 3a by about 0.12 ～ 0.47 eV, indicating that the fluorophenyl‐substitution has significantly improved the electron injection properties of the oligomers. Copyright © 2008 John Wiley & Sons, Ltd.     

Manganese(III)-promoted reactions for formation of carbon–heteroatom bonds

Manganese(III) reagent is an important one- electron oxidant for initiation of free-radical reactions and formation of carbon–carbon bonds. The reactions are usually carried out under mild conditions, have high regio- and stereo-selectivities, and good functional group tolerance. Summarized in this article are the developments of manganese (III)-based reactions for the formation of carbon–heteroatom bonds including carbon–oxygen, carbon–phosphorus, carbon–sulfur, and carbon–nitrogen bonds, and their applications for the synthesis of related heterocyclic systems.     

A robust photometric calibration framework for projector-camera display system

A novel photometric calibration framework is presented for a projector-camera （ProCam） display system, which is currently under booming development. Firstly, a piecewise bilinear model and five 5-ary color coding images are used to construct the homography between the image planes of a projector and a camera. Secondly, a photometric model is proposed to describe the data flow of the ProCam display system for displaying color images on colored surface in a general way. An efficient self-calibration algorithm is correspondingly put forward to recover the model parameters. Aiming to adapt this algorithm to different types of ProCam display system robustly, a 3× 7 masking coupling matrix and a patches image with 1024 color samples are adopted to fit the complex channel interference function of the display system. Finally, the experimental results demonstrate the validity and superiority of this calibration algorithm for the ProCam display system.     

解一类二阶延迟常微分方程连续RKN方法的P-稳定性

In this paper, we study the P-stability of the continuous Runge-Kutta Nystroem method for solving the delayed second order differential equation that does not depend on y′. A general theorem is presented which can be used to obtain complete characterizations of the P-stability regions of these continuous RungeKutta- Nystroem methods. We use the condition to two given RKN methods.     

固定化脂质体色谱与动物小肠吸收模型的相关性研究方法及其应用

固定化脂质体色谱(ILC)是一种新颖的筛选经被动吸收药物的技术,建立了ILC与常用的动物小肠吸收模型的相关性研究方法,考察了当归补血汤在ILC上有保留的成分的保留值与其在大鼠在体和离体小肠吸收模型中被吸收值的相关性。结果显示,当归补血汤在ILC上有保留成分的保留值与其通过大鼠在体小肠灌流和离体小肠实验测得的吸收值具有很好的相关性,其相关系数分别为0．9356和0．9350;当归补血汤在ILC上有保留的成分主要以被动扩散的方式被机体吸收。     

注汽油井蒸气汽液比的折射率法测量研究

给油田的油井中注入高温高压蒸气时,从井口到井底连续地查明汽液比对节省能源和提高产出率意义重大。由于干蒸气和水的折射率不同,汽液的比例可以从汽液两相流的折射率响应特性反映出来。研制的测量装置采用蓝宝石作为折射率敏感的探测头,直接对汽液两相流的比例变化产生响应,能够应用于高温高压及狭窄工作空间的输汽环境中。装置在锅炉输汽管道中的实测响应曲线反映了输汽过程中汽液比的真实变化。该装置还在井深800m,井口蒸气温度270℃、压力10Mpa的油田注汽井中进行测量,测得的结果对注汽法采油的井况分析具有一定的作用。