T型石墨烯及其衍生物的结构与电子特性

采用基于密度泛函理论的第一原理方法研究了T型石墨烯及其衍生物-n(n=1—5)的结构稳定性和电子结构性质.T型石墨烯是一种拥有四角形环的二维碳材料同素异构体,通过改变连接四角形环的碳链上的碳原子个数n,可以得到一系列的sp-sp~2杂化结构,称其为T型石墨烯衍生物-n.计算结果表明:这些材料的结构稳定性、化学键类型和电子结构性质都依存于n的奇偶性.其中T型石墨烯(n=0)的结构最稳定,并形成一个由8个碳原子构成的大环.声子谱计算的结果表明,n为偶数时的体系具有动力学稳定性,而n为奇数时的体系则是不稳定的.n为偶数时体系四角形环之间的碳链上的化学键呈单、三键交叉排列,体系显示为金属性特征,且随着n的增大,体系的金属性加强.n为奇数时体系四角形环之间的碳链上的化学键则为双键连续排列,体系呈金属性且具有磁性(n=1除外).研究表明该系列材料作为一种新的二维碳材料同素异构体,具有独特的结构和丰富的电子结构特性,很可能在纳米器件中得到广泛应用.     

量子点网点导光板的制备及性能研究

为了实现量子点背光源的白平衡,将红量子点和绿量子点与油墨均匀混合,采用丝网印刷的工艺将混合后的量子点浆料印刷到导光板的下表面,作为导光板的网点,在侧边蓝光LED激发下,使红、绿量子点发光并和蓝光共同复合发光。通过调整优化量子点在混合浆料中的比例和红、绿量子点的配比最终实现白平衡。利用OLYMPUS显微镜、F-4600荧光分光光度计和SRC-200M光谱彩色亮度计对量子点网点导光板表面形貌和光学性能进行了表征和分析。实验结果表明:当量子点在混合浆料中的质量分数为7%并且红量子点和绿量子点满足1∶12时,能够实现白平衡,CIE 1931色坐标为(0.330 8,0.327 1),色温为5 588 K,在100 m A的激发电流下亮度可达4.136×10~3cd/m~2,色域为NTSC的122.4%。     

液相色谱-串联质谱法同时测定生物组织全基因组DNA甲基化和羟甲基化水平

测定全基因组DNA甲基化和羟甲基化水平对于研究环境污染物暴露的影响及致病机理具有重要的作用。本文建立了液相色谱-串联质谱（LC-MS/MS）同时测定动物组织中全基因组DNA甲基化和羟甲基化水平的方法。从动物组织样品中提取DNA,并将其酶解成单核苷,利用液相色谱-串联质谱法测定5-甲基胞嘧啶核苷、5-羟甲基胞嘧啶核苷和鸟嘌呤核苷的含量,计算全基因组DNA甲基化率和羟甲基化率。利用该方法研究了砷暴露对大鼠肝脏和小脑全基因组DNA甲基化和羟甲基化水平的影响,得到了砷影响DNA甲基化及羟甲基化的初步数据。该方法具有良好的重现性、灵敏度和稳定性,可以同时检测差异较大的DNA甲基化和羟甲基化水平。为同时研究DNA甲基化和羟甲基化水平提供了有力的支持。     

Parametric resonance,stability and heteroclinic bifurcation in a nonlinear oscillator with time-delay: Application to a quarter-car model

This work examines dynamical behavior of a nonlinear oscillator with symmetric potential that models a quarter-car forced by the road profile under parametric excitation. The parametric resonance of a harmonically excited nonlinear quarter-car model with position and velocity time-delayed active control are investigated. We focus on the influence of delay and parametric excitation in the system. The influence of parametric excitation, time-delay and feedback gain parameters on the stability of the steady state response are investigated. By means of Melnikov's method, conditions for onset of chaos resulting from heteroclinic bifurcation is derived analytically and numerically.     

纳米结构金属表面的近场电势分布

基于均匀外电场中金属纳米半球颗粒按一定对称性从平面衬底生长出的表面结构,建立纳米半球颗粒表面附近近场电势的理论模型.采用数值计算方法得到近场电势的空间分布,并以三维曲面的形式给出.结果表明:电势分布呈现明显的几何对称性.结果为解释与纳米结构薄膜表面有关的各种异常现象提供依据,为纳米结构薄膜材料的应用研究提供参考.     

量子环上粒子体系的计算

对于量子环上带电粒子体系,组成本征函数的基矢数及哈密顿矩阵元素数都极大,数值计算量庞大.本文介绍在处理此问题时按轨道总角动量分类从基矢集中选择子基矢集的方法和技巧.应用计算机进行数值计算时,此方法比以往节省90%以上的时间.     

Dynamic coupling of fluid and structural mechanics for simulating particle motion and interaction in high speed compressible gas particle laden flow

In this work, structural finite element analyses of particles moving and interacting within high speed compressible flow are directly coupled to computational fluid dynamics and heat transfer analyses to provide more detailed and improved simulations of particle laden flow under these operating conditions. For a given solid material model, stresses and displacements throughout the solid body are determined with the particle–particle contact following an element to element local spring force model and local fluid induced forces directly calculated from the finite volume flow solution. Plasticity and particle deformation common in such a flow regime can be incorporated in a more rigorous manner than typical discrete element models where structural conditions are not directly modeled. Using the developed techniques, simulations of normal collisions between two 1 mm radius particles with initial particle velocities of 50–150 m/s are conducted with different levels of pressure driven gas flow moving normal to the initial particle motion for elastic and elastic–plastic with strain hardening based solid material models. In this manner, the relationships between the collision velocity, the material behavior models, and the fluid flow and the particle motion and deformation can be investigated. The elastic–plastic material behavior results in post collision velocities 16–50% of their pre-collision values while the elastic-based particle collisions nearly regained their initial velocity upon rebound. The elastic–plastic material models produce contact forces less than half of those for elastic collisions, longer contact times, and greater particle deformation. Fluid flow forces affect the particle motion even at high collision speeds regardless of the solid material behavior model. With the elastic models, the collision force varied little with the strength of the gas flow driver. For the elastic–plastic models, the larger particle deformation and the resulting increasingly asymmetric loading lead to growing differences in the collision force magnitudes and directions as the gas flow strength increased. The coupled finite volume flow and finite element structural analyses provide a capability to capture the interdependencies between the interaction of the particles, the particle deformation, the fluid flow and the particle motion.     

单颗金刚石划擦Ta12W的试验研究

采用单颗钎焊单晶金刚石划擦Ta12W,跟踪观察了金刚石的磨损形貌,测量了划擦过程的力信号以及力比的变化,监测了磨损过程中的声发射信号变化,提取不同磨损阶段的声发射信号,进行频谱和功率谱分析.结果表明:划擦过程中金刚石的磨损可分为初期、稳定和剧烈磨损三个阶段,三个阶段的划擦力和力比明显不同.划擦声发射信号频谱主要分布在0~170 k Hz之间,功率谱峰值主频分布在7.8~27.3 k Hz之间,金刚石磨损的加剧使声发射信号峰值主频由高频向低频趋近,并且功率谱峰值随之增加.     

关于一类拟线性退化抛物方程

对拟线性退化抛物方程θ_(xx)u uθ_yu-θ_tu=f(·,u)进行了研究,得到了在[O,T]×Ω上的初边值问题解的存在唯—性,这里要求T充分小．     

Numerical Simulations of femtosecond-laser-induced dynamic alignment of molecules in the high-frequency off-resonance regime

The motion equation for ? between the molecular axis and laser polarization direction in a high-frequency off-resonance femtosecond laser field is deduced while simultaneously examining the effects of a permanent dipole moment and field-induced polarizability and hyperpolarizability to molecular rotation. Femtosecond-laser-induced dynamic alignment of CO, N₂, and Br₂ molecules are investigated by numerically solving the obtained rotation equation for the angle ?. The effects of the molecular permanent dipole moment and the field-induced polarizability and hyperpolarizability on the degree of alignment are presented at different intensities. Our computational results show that the dynamic alignment of molecules is primarily determined by field-induced polarizability and the second hyperpolarizability for the laser intensity range from 5 × 10¹⁴ to 5 × 10¹⁶ W/cm². The contributions of higher order correction terms to molecular alignment can usually be neglected. The polarizability-field interaction makes the angular distributions of a molecule have a maximum along the polarization axis and a minimum perpendicular to it. The role of the second hyperpolarizability keeps the molecular counts maximum along the laser polarization direction but minimum at an angle of 45° between the molecular axis and the polarization direction. There is also a second maximum of molecular counts perpendicular to the polarization axis. For CO, N₂, and Br₂ molecules, the dependences of laser-induced dynamic alignment on laser intensity exhibit completely different characteristics.