基于外电场作用氟氯碳酰的光谱特性和解离特性

采用密度泛函方法(DFT)在B3LYP/6-31G(d)水平上优化计算了在不同外电场作用下氟氯碳酰分子的物理性质,包括键长、键角、分子体系总能量、偶极矩、能隙、红外光谱、拉曼光谱以及解离特性.研究表明在外电场(-0.02—0.07 a.u.)作用下,氟氯碳酰分子结构有明显的变化,随着外电场的增强,分子C-O键长、C-Cl键长逐渐增大,C-F键长逐渐减小,分子体系总能量、能隙先增大后减小,偶极矩先减小后增大;分子红外光谱的O p-deform、CCl stretch(str)、CF str振动发生了蓝移,CO str振动发生了红移,CO deform振动先红移后蓝移,分子拉曼光谱的O p-deform、CCl str、CF str、CO str振动移动情况与红外光谱相同,当外电场强度为0.03 a.u.时,分子C-Cl势垒消失,分子发生解离,当外电场强度为-0.005 a.u.时,分子两个键断裂,发生逐步解离.研究工作为进一步研究氟氯碳酰分子的解离特性及臭氧层的保护提供理论依据.     

Ag,Zn掺杂对CdS电子结构和光学性质的影响

运用密度泛函平面波赝势方法和广义梯度近似, 对替代式掺杂Ag和Zn的闪锌矿CdS的超晶胞晶体结构、电子结构和光学性质进行了计算, 分析了其电子态分布与结构的关系,给出了掺杂前后CdS体系的介电函数和复折射率函数. 研究表明,掺有Ag的CdS晶体空穴浓度增大,会明显提高材料的电导率, 而Zn掺杂不改变CdS晶体载流子浓度; Ag, Zn掺杂体系光学带隙均变窄; 通过分析掺杂前后CdS晶体的介电函数和复折射率函数,解释了体系的发光机理. 关键词： 密度泛函理论 Ag,Zn掺杂CdS 电子结构 光学性质     

Time-dependent and outflow boundary conditions for Dissipative Particle Dynamics

We propose a simple method to impose both no-slip boundary conditions at fluid-wall interfaces and at outflow boundaries in fully developed regions for Dissipative Particle Dynamics (DPD) fluid systems. The procedure to enforce the no-slip condition is based on a velocity-dependent shear force, which is a generalized force to represent the presence of the solid-wall particles and to maintain locally thermodynamic consistency. We show that this method can be implemented in both steady and time-dependent fluid systems and compare the DPD results with the continuum limit (Navier-Stokes) results. We also develop a force-adaptive method to impose the outflow boundary conditions for fully developed flow with unspecified outflow velocity profile or pressure value. We study flows over the backward-facing step and in idealized arterial bifurcations using a combination of the two new boundary methods with different flow rates. Finally, we explore the applicability of the outflow method in time-dependent flow systems. The outflow boundary method works well for systems with Womersley number of O(1), i.e., when the pressure and flowrate at the outflow are approximately in-phase.     

The slip boundary condition in the dynamics of solid particles immersed in Stokesian flows

This paper reviews the classical theories of the dynamics of solid particles in a viscous flow via traditional Navier–Stokes/Stokes equations with slip or nonslip boundary conditions, and also studies a corresponding dynamical equation. The emphasis of this paper is on the explicit expressions of the slip effect at the solid-fluid boundary in the dynamics of solid particles in Stokesian fluids.     

Theoretical Studies of O(1D)+HD (v=0, j=0, 1, 2, 3)→OD(H)+H(D) Reaction

利用准经典轨线计算方法在DK势能面上对O+HD进行了计算,获得了产物的反应截面和分支比OD/OH. 计算结果表明,当碰撞能由4.6 kJ/mol增加到46.0 kJ/mol时,产物的反应截面随着碰撞能的增加明显减小;产物的平均分支比随着转动量子数的增加逐渐减小.     

Stochastic Resonance of a Periodically Driven Bistable System with Two Different Kinds of Time Delays

In this paper, we study the phenomenon of stochastic resonance (SR) in a periodically driven bistable system with correlations between multiplicative and additive white noise terms when there are two different kinds of time delays existed in the deterministic and fluctuating forces, respectively. Using the small time delay approximation and the theory of signal-to-noise ratio (SNR) in the adiabatic limit, the expression of SNR is obtained. The effects ofthe delay time τ in the deterministic force, and the delay time θ in the fluctuating force on SNR are discussed. Based on the numerical computation, it is found that: (i) There appears a reentrant transition between one peak and two peaks and then to one peak again in the curve of SNR when the value of the time delay θ is increased. (ii) SR can be realized by tuning thetime delay τ or θ with fixed noise, i.e., delay-inducedstochastic resonance (DSR) exists.     

偶氮侧基聚合物光致异构动力学研究

本文对偶氮侧基聚合物相位共轭光时间特性进行了研究,得到了相位共扼光产生机制─光致异构过程的时间常数.在相位共轭光上升阶段,其时间常数在0.4～0.5s之间,在相让共轭光的衰减过程,衰减满足双指数关系,分段拟合得到较好的结果,且得到快过程的时间常数为0.27s,慢过程的时间常数为0.78s.     

Sonochemical coating of magnetite nanoparticles with silica

Magnetite nanoparticles were coated with silica through the hydrolysis and condensation of tetraethyl orthosilicate (TEOS) under ultrasonic irradiation. The ultrasonic irradiation was used to prevent the agglomeration of the magnetite particles and accelerate the hydrolysis and condensation of TEOS. TEM, DLS, XRF, VSM, TG and sedimentation test were used to characterize the silica-coated magnetite particles. The dispersibility of silica-coated magnetite particles in aqueous solution was improved significantly and the agglomerate particle size was decreased to 110 nm. It was found that the agglomerate particle size of silica-coated magnetite particles was mainly decided by the coating temperature and the pH value in the silica-coating process. The weight ratio of silica in silica-coated magnetite particles was mainly decided by the pH value in the silica-coating process. The dispersibility of silica-coated magnetite particles was mainly decided by the agglomerate particle size of the suspension. The oxidation of magnetite particles in air was limited through the coated silica. The magnetism of silica-coated magnetite particles decreased slightly after silica-coating.     

新疆天山北坡典型研究区融雪期地物光谱特征分析

地物的波谱特性乃是整个遥感技术的物理基础,更是遥感技术应用尤其是定量遥感的基石。由于融雪期静态地物与冰-雪-水等动态地物交互存在,地物光谱特征更为复杂。选取了新疆天山北坡乌鲁木齐河流域以及军塘湖流域作为典型研究区,采用美国CID公司生产的CI700便携式野外光谱仪,通过2006年到2009年融雪期大量的野外调查和实地测量,获取了新疆天山北坡典型研究区融雪期典型地物包括各种积雪、冰、水以及土壤的光谱曲线及其变化规律,并对其进行了光谱特征分析。结果表明,融雪期虽然地物类型较为单一,但是因为积雪-冰-水-土壤复杂系统的交互式影响,地物的光谱特性及其变化均较为复杂,给融雪期地表参数的定量遥感研究带来了较大的挑战。对于融雪期复杂地物光谱的系列观测及特征分析无论是对于地物光谱特征基础研究还是定量遥感应用研究均具有重要意义。     

Structure Characterization of Modified Polyimide Films Irradiated by 2MeV Si Ions

Structures of polyimide （6051） films modified by irradiation of 2.0 MeV Si ions with different fluences are studied in detail. Variations of the functional groups in polyimide are investigated by attenuated total reflection Fourier transform infrared spectroscopy （ATR-FTIR） and Raman spectroscopy. The results indicate that the functional groups can be destroyed gradually with the increasing ion fluenee. The variations of structure and element contents are characterized by x-ray diffraction （XRD）, Rutherford backscattering spectrometry （RBS） and x- ray photoelectron spectroscopy （XPS）. The results indicate that the contents of N and O decrease significantly compared with the original samples, some graphite-like and carbon-rich phases are formed in the process of irradiation.