CdS纳米棒的水热法制备及形成机理研究

采用水热法以Na2S· 9H2O为硫源,Cd3O12S3·8H2O为镉源,PVP为表面活性剂,成功制备了CdS纳米棒.并利用X射线衍射(XRD)、透射电子显微镜(TEM)和相应选区电子衍射(SAED)、高分辨透射电子显微镜(HRTEM)、X射线能量色散分析谱仪(XEDS)和紫外可见(UV-vis)分光光度计等测试手段对样品的晶体结构、形貌、微观结构和光学特性等特征进行了表征分析,实验结果表明本方法所制备的CdS纳米棒为纤锌矿结构,沿[001]方向择优生长,平均直径大约为50 nm,棒宽均匀、分散性好,带隙为2.43 eV.同时也对CdS纳米棒的形成机理进行了初步探讨,提出了CdS纳米棒的生长模型,其形貌从三角形到阶梯形棒晶,最后再到完整的棒状晶体的一个定向团聚的自组装过程.     

Simulation of vortex shedding behind a bluff body flame stabilizer using a hybrid U-RANS/PDF method

The present study aims at the investigation of the effects of turbulence-chemistry interaction on combustion instabilities using a probability density function(PDF) method.The instantaneous quantities in the flow field were decomposed into the Favre-averaged variables and the stochastic fluctuations,which were calculated by unsteady Reynolds averaged Navier-Stokes(U-RANS) equations and the PDF model,respectively.A joint fluctuating velocityfrequency-composition PDF was used.The governing equations are solved by a consistent hybrid finite volume/MonteCarlo algorithm on triangular unstructured meshes.A nonreacting flow behind a triangular-shaped bluff body flame stabilizer in a rectilinear combustor was simulated by the present method.The results demonstrate the capability of the present method to capture the large-scale coherent structures.The triple decomposition was performed,by dividing the coherent Favre-averaged velocity into time-averaged value and periodical coherent part,to analyze the coherent and incoherent contributions to Reynolds stresses.A simple modification to the coefficients in the turbulent frequency model will help to improve the simulation results.Unsteady flow fields were depicted by streamlines and vorticity contours.Moreover,the association between turbulence production and vorticity saddle points is illustrated.     

一次成型轻量化车身的关键技术研究

以开发轻量化车身为目的,应用车身优化设计方法及理论设计了整体一次成型的塑料车身.有限元分析结果显示,该车身的振动频率偏低,为此从结构、材料等方面提出了一系列改进措施.通过多次滚塑试验与正交分析,获得了理想的主副轴转速比、加热时间与温度、冷却方式及时间等工艺参数.检测结果表明,在这种工艺条件下成型的车身轻量化效果显著,并能满足中低速行驶的使用要求.     

Autaptic modulation-induced neuronal electrical activities and wave propagation on network under electromagnetic induction

Based on an improved HR neuron model, the effects of electrical and chemical autapses on the firing activities of single neurons are studied, and the wave propagation in forward feedback neural network is also discussed by considering autapstic regulation under different intensities of electromagnetic induction. It is found that the electrical activities of single neuron can be changed by exerting excitatory or inhibitory of electrical and chemical autapses. With different feedback gains of electromagnetic induction current, membrane potential shows the oscillatory solutions and steady states. Under the condition of different autapse or electromagnetic induction, the propagation of electrical activities caused by the central neuron is transformed in the forward feedback network. Moreover, the spatial synchronization of the network will be changed by choosing different coupling intensities and feedback gains. It is proved that the electrical and chemical autapses play a significant role in firing modes of single neuron and the wave propagation of the forward feedback networks under the electromagnetic induction.     

Atomistic simulation of the coupled adsorption and unfolding of protein GB1 on the polystyrenes nanoparticle surface

Understanding the processes of protein adsorption/desorption on nanoparticles’ surfaces is important for the development of new nanotechnology involving biomaterials; however, an atomistic resolution picture for these processes and for the simultaneous protein conformational change is missing. Here, we report the adsorption of protein GB1 on a polystyrene nanoparticle surface using atomistic molecular dynamic simulations. Enabled by metadynamics, we explored the relevant phase space and identified three protein states, each involving both the adsorbed and desorbed modes. We also studied the change of the secondary and tertiary structures of GB1 during adsorption and the dominant interactions between the protein and surface in different adsorption stages. The results we obtained from simulation were found to be more adequate and complete than the previous one. We believe the model presented in this paper, in comparison with the previous ones, is a better theoretical model to understand and explain the experimental results.     

Modification on C217 by auxiliary acceptor toward efficient sensitiser for dye-sensitised solar cells: a theoretical study

In this work, to develop efficient organic dye sensitisers, a series of novel donor–acceptor–π–acceptor metal-free dyes were designed based on the C217 dye by means of modifying different auxiliary acceptors, and their photovoltaic performances were theoretically investigated with systematic density functional theory calculations coupled with the incoherent charge-hopping model. Results showed that the designed dyes possess lower highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels as well as narrower HOMO–LUMO gaps compared to C217, which indicate their higher light-harvesting efficiency. In addition, using the (TiO₂)₃₈ cluster and bidentate bridging model, we predicted that the photoelectric conversion efficiency (PCE) for the C217 dye is as high as 9.92% under air mass (AM) 1.5 illumination (100 mW·cm^?2), which is in good agreement with its experimental value (9.60%–9.90%). More interestingly, the cell sensitised by the dye 7 designed in this work exhibits a middle-sized open-circuit voltage of 0.737 V, large short-circuit photocurrent density of 21.16 mA?cm^?2 and a fill factor of 0.801, corresponding to a quite high PCE of 12.49%, denoting the dye 7 is a more promising sensitiser candidate than the C217, and is worth further experimental study.     

腔场耦合的二能级原子荧光谱

过光与物质相互作用的主方程计算了强场激励的二能级原子与单模腔耦合的稳态荧光谱。在腔场的强耦合作用下,三峰Mollow谱的每个成分都分裂为多重的,这种现象由腔场使原子修饰态能级漂移而导致的,荧光谱的具体结构则依赖于驱动场的拉比频率和原子-腔的耦合系数。     

少周期激光脉冲附加太赫兹场对高次谐波发射的影响

本文通过数值求解非伯恩奥本海默近似下电子一维核一维的含时薛定谔方程,研究了少周期线偏振激光与氢分子离子相互作用下,太赫兹场的加入对高次谐波的发射影响.我们发现,在短周期线偏振激光脉冲的y方向上附加一个强度较弱的太赫兹场可以有效地扩展谐波的截止位置,并对量子轨道实现调控.通过时频分析、电子波包随时间变化以及半经典三步模型研究了高次谐波发射的物理机制,并对获得的物理现象给出合理的解释.