分子动力学模拟压水反应堆中氢气对水的影响

通过分子动力学方法模拟了在常温常压下(1 atm, 298 K)和在压水堆环境下(155 atm, 626 K), 水分子数为256, 氢分子数为0, 25, 50, 75和100等不同数目时, 粒子系统的动力学性质和微观结构, 分析了不同氢气对水中溶解氧的影响. 从模拟结果可知, 在常温常压和压水堆环境下, 当氢粒子数分别为0, 25, 50, 75和100时, 粒子系统的均方位移会随氢分子数增加而增加, 并且常温常压下的增长幅度远小于压水堆环境下的增长幅度, 如压水堆环境下氢分子数为75时系统的均方位移约是常温常压下氢分子数为75时系统的均方位移的6.02倍, 比压水堆环境下氢分子数0时系统的均方位移增加了131.88%. 此外, 粒子系统的微观结构, 从径向分布函数看, 在常温常压下随着氢分子数目的增加而小幅度增加, 这与常温常压下因氢气溶解在水中增大了氧离子周围的粒子密度相符合. 而在压水堆环境下, 氢分子数为75, 50, 25与为0时的水比较, 其径向分布均不会有太大的变化, 而分子数为100时会出现明显增加, 与为0时的水比较其径向分布增加了22.00%. 模拟结果表明, 往压水堆中的水加入氢气能明显地抑制水中的溶解氧.     

单模光纤激光极限功率的数值研究

对光纤激光极限功率的探索和其受限因素的分析, 有利于为大功率光纤激光器的发展提供理论依据和实验指导. 本文考虑热效应、光效应、非线性效应和抽运亮度等因素对光纤激光极限功率的影响, 分析了掺镱和掺铥光纤的极限功率和受限因素. 在此基础上, 结合激光在光纤中单模传输的条件, 计算了单模掺镱和掺铥光纤激光的极限功率. 计算结果表明, 在现有技术条件下, 使用常规的976 nm和793 nm激光二极管抽运, 单模掺镱和掺铥光纤激光的极限功率分别为4.2 kW和7.8 kW, 其中单模掺铥光纤激光的功率水平还远低于它的极限功率的原因是受抽运亮度的限制. 最后分析指出减小纤芯的数值孔径和改进少模光束的光束质量是提升单模光纤激光极限功率的重要途径.     

Electronic transport for impurity-doped armchair-edge graphene nanoribbons

We investigate the electronic transport for an impurity-doped armchair-edge graphene nanoribbon (AGNR), with 7 or 8 dimer lines along zigzag direction, sandwiched between two normal leads. By using the standard nonequilibrium Green’s function technique, it is demonstrated that, the impurity influence on the transport properties for system with semiconducting 7-AGNR system is more sensitive than that for one with metallic 8-AGNR system in the vicinity of the impurity energy level. In particular, in the absence of impurity the density of states (DOS) and linear conductance G possess a small zero value interval for 7-AGNR system and a large nonzero plateau for 8-AGNR one, respectively. Interestingly, as impurity included the DOS and G show a single sharp resonant peak around the impurity energy level for 7-AGNR system due to resonant tunneling, while a small dip appears in the same position for 8-AGNR system due to the antiresonance states. Moreover, we have also inspected the behavior of the differential conductance upon varying the impurity concentration for the systems. The findings here may suggest it is more favorable to fabricate an electric switch with high on-off ratio by using an impurity-assisted semiconducting AGNR.     

相移吸收二元性算法用于X射线混合衬度定量显微CT的可行性研究

本文采用相移吸收二元性(PAD)相位恢复算法来实现混合 衬度样品内部不同密度组分的定量成像, 采用数字模拟和实验研究验证该方法的可行性. 模拟结果表明, 对于三种不同材料其重构误差均小于1%, 且误差值随材料折射率的增大而减小. 利用上海光源X射线成像线站开展了实验研究, 结果表明用单距PAD相位恢复算法可获取样品的定量信息. 与模拟结果相比, 实验中的重构精度相对较低, 环状伪影可能是影响精度的主要原因. 模拟和实验研究过程中, 均只采用了一组单距投影数据. 可以认为, 相移吸收二元性算法可用于混合衬度样品的定量信息分析研究. 由于剂量相对较低, 应可适合于软组织和骨骼同时存在时生物医学样品的定量相衬CT研究.     

第一性原理研究bct-C4碳材料的强度性质

本文采用第一性原理方法,分析了bct-C4碳材料的力学性质,尤其是抗压强度性质,并在研究中分析了在压缩过程中bct-C4碳的 键长随压缩应变的变化规律.计算结果表明, bct-C4碳材料不仅具有优秀的弹性性质和硬度性质,也具有优秀的强度特性, 其沿[100]晶向的抗压强度高于金刚石6.9%.本文的工作表明, bct-C4碳是一种高强度的碳同素异形体, 可以用于压缩包括金刚石在内的各种物质,并可用于研究物质在高压下的结构变化以及力、电学等性质. 同时,作为一范例,本文研究同样可以为寻找力学性质超越金刚石的物质提供参照.     

Irreversibility of a quantum walk induced by controllable decoherence employing random unitary operations

Quantum walk is different from random walk in reversibility and interference. Observation of the reduced re- versibility in a realistic quantum walk is of scientific interest in understanding the unique quantum behavior. We propose an idea to experimentally investigate the decoherence-induced irreversibility of quantum walks with trapped ions in phase space via the average fidelity decay. By introducing two controllable decoherence sources, i.e., the phase damping channel (i.e., dephasing) and the high temperature amplitude reservoir (i.e., dissipation), in the intervals between the steps of quantum walk, we find that the high temperature amplitude reservoir shows more detrimental effects than the phase damping channel on quantum walks. Our study also shows that the average fidelity decay works better than the position variance for characterizing the transition from quantum walks to random walk. Experimental feasibility to monitor the irreversibility is justified using currently available techniques.     

Radiation characteristics and implosion dynamics of tungsten wire array Z-pinches on the YANG accelerator

We investigated the radiation characteristics and implosion dynamics of low-wire-number cylindrical tungsten wire array Z-pinches on the YANG accelerator with a peak current 0.8-1.1 MA and a rising time ～ 90 ns.The arrays are made up of(8-32)×5 μm wires 6/10 mm in diameter and 15 mm in height.The highest X-ray power obtained in the experiments was about 0.37 TW with the total radiation energy ～ 13 kJ and the energy conversion efficiency ～ 9%(24×5 μm wires,6 mm in diameter).Most of the X-ray emissions from tungsten Z-pinch plasmas were distributed in the spectral band of 100-600 eV,peaked at 250 and 375 eV.The dominant wavelengths of the wire ablation and the magneto-Rayleigh-Taylor instability were found and analyzed through measuring the time-gated self-emission and laser interferometric images.Through analyzing the implosion trajectories obtained by an optical streak camera,the run-in velocities of the Z-pinch plasmas at the end of the implosion phase were determined to be about(1.3-2.1)×10 7 cm/s.     

ZnO nanorod arrays with tunable size and field emission properties on an ITO substrate achieved by an electrodeposition method

In the present work,vertically aligned ZnO nanorod arrays with tunable size are successfully synthesized on nonseeded ITO glass substrates by a simple electrodeposition method.The effect of growth conditions on the phase,morphology,and orientation of the products are studied in detail by X-ray diffraction(XRD),scanning electron microscopy(SEM),and transmission electron microscopy(TEM).It is observed that the as-prepared nanostructures exhibit a preferred orientation along c axis,and the size and density of the ZnO nanorod can be controlled by changing the concentration of ZnCl2.Field emission properties of the as-synthesized samples with different diameters are also studied,and the results show that the nanorod arrays with a smaller diameter and appropriate rod density exhibit better emission properties.The ZnO nanorod arrays show a potential application in field emitters.     

Defect properties of CuCrO2: A density functional theory calculation

Using the first-principles methods,we study the formation energetics properties of intrinsic defects,and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO2.Intrinsic defects,some typical acceptortype,and donor-type extrinsic defects in their relevant charge state are considered.By systematically calculating the formation energies and transition energy,the results of calculation show that,V Cu,O i,and O Cu are the relevant intrinsic defects in CuCrO2 ;among these intrinsic defects,V Cu is the most efficient acceptor in CuCrO2.It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO2 because of their deep transition energy level.For all the acceptor-type extrinsic defects,substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO2.Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO2.     

N2O在142.5-147.5 nm射流冷却吸收光谱揭示的解离动力学

在射流冷却分子束下, 测量了142.5～147.5 nm N₂O分子C^{1∏态的吸收光谱,观测到清晰的振动序列结构,振动频率间隔约为500 cm-1. 结合理论计算的电子态势能面结构,这个振动序列被标识为解离电子态C1∏的弯曲振动激发. 傅立叶变换得到了相应的轨道周期为65 fs,而通过Lorentzian线型拟合获得了各振动峰对应的能级寿命约为20 fs.}